GENERAL INFO
Title:
Adduct_Methyl_formanilide_ON
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193284
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C25H46FeN2O2P2
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.68671979
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5606
-5.1004
2.0939
5.5419
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-198.6094
-216.4158
-232.0145
-3.2308
6.1712
-10.7161
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.68671979
Eh
Zero-point correction
0.672821
Eh
Thermal correction to Energy
0.731180
Eh
Thermal correction to Enthalpy
0.732361
Eh
Thermal correction to Gibbs Free Energy
0.581551
Eh
Sum of electronic and zero-point Energies
-2045.013899
Eh
Sum of electronic and thermal Energies
-2044.955540
Eh
Sum of electronic and thermal Enthalpies
-2044.954358
Eh
Sum of electronic and thermal Free Energies
-2045.105169
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7531
44.5123
47.4501
63.9810
70.9510
72.5277
81.0545
85.7745
92.9040
98.8295
101.6528
113.4580
121.4627
125.8316
134.6049
139.6681
146.2171
152.1503
158.0053
161.4224
166.4893
170.4694
181.7988
191.8550
203.7124
210.5595
223.2288
229.2309
231.1304
240.1991
246.2144
247.8459
251.1361
270.7748
274.6989
281.3808
285.9450
289.2914
291.9823
296.0161
303.2157
313.1047
321.1577
326.5536
353.0756
364.9394
377.9461
385.7456
388.5174
401.9292
410.2713
417.0135
429.6646
434.6000
440.1714
455.0802
468.6237
470.8931
508.7545
513.1884
521.6803
564.3247
578.8705
589.5093
609.9250
612.9727
622.1456
628.3678
630.0587
648.5941
652.2789
654.4014
698.0744
709.3116
717.2130
768.5316
793.0318
796.6504
829.3553
831.5990
845.9749
853.7622
903.6819
904.5906
908.0444
908.9450
910.4507
914.1033
915.2129
920.9266
925.3453
950.1607
955.4232
959.6927
961.5880
964.4880
967.7250
976.2689
980.8571
981.3135
988.4756
993.2370
1002.0800
1018.9959
1020.9063
1027.0974
1031.3715
1047.2980
1050.9067
1053.0270
1093.6224
1095.2153
1109.5684
1113.0716
1120.0086
1120.2153
1128.7504
1136.8957
1144.6598
1151.4999
1170.8897
1171.2896
1173.6848
1176.1000
1176.9867
1200.8377
1231.2600
1253.9271
1256.0316
1259.5164
1260.3896
1261.4175
1273.4213
1287.9188
1303.2301
1305.6049
1305.7741
1307.7015
1317.9289
1327.4838
1348.2980
1350.6612
1357.2709
1365.7193
1365.8851
1372.7552
1373.4264
1378.9660
1380.5954
1386.7381
1390.1374
1391.4522
1403.7618
1408.3088
1411.0448
1427.8375
1433.2401
1433.8694
1438.5535
1438.9529
1441.2104
1445.0131
1447.2415
1448.5859
1450.2318
1450.5459
1451.0005
1453.5841
1454.6144
1456.6622
1458.8035
1461.1557
1463.0160
1465.4661
1468.6467
1472.4740
1487.4976
1512.9278
1608.5403
1630.8070
1658.3602
1923.0164
1973.0021
2993.6007
3008.2125
3012.8303
3014.5570
3014.6575
3015.4984
3018.2924
3020.0988
3020.5060
3024.7410
3025.8022
3031.9020
3035.0990
3036.4959
3050.9170
3060.9083
3060.9829
3067.0037
3080.9097
3091.3529
3092.2145
3093.7370
3095.0012
3095.5414
3096.4691
3097.3396
3098.2733
3105.4230
3105.9346
3113.7486
3113.8230
3116.0408
3116.9888
3118.7604
3119.5781
3124.9716
3126.7723
3138.1441
3144.3518
3154.8331
3169.7879
3176.7553
3192.7061
3212.1051
3258.4982
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5606
-5.1004
2.0939
5.5419
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-198.6094
-216.4158
-232.0145
-3.2308
6.1712
-10.7161
Report data
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