GENERAL INFO
Title:
03
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192773
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C24H44FeN2O2P2
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:
-2006.37981251
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7272
-10.0789
-1.6371
10.3561
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.1307
-249.4427
-232.7030
-7.8017
-0.7772
-34.3016
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2006.37981251
Eh
Zero-point correction
0.642854
Eh
Thermal correction to Energy
0.699989
Eh
Thermal correction to Enthalpy
0.701170
Eh
Thermal correction to Gibbs Free Energy
0.550252
Eh
Sum of electronic and zero-point Energies
-2005.736959
Eh
Sum of electronic and thermal Energies
-2005.679824
Eh
Sum of electronic and thermal Enthalpies
-2005.678642
Eh
Sum of electronic and thermal Free Energies
-2005.829561
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.4082
35.6588
39.7902
44.1497
56.4285
56.9422
72.7305
75.5968
78.5042
86.8092
94.5067
99.4064
105.2601
108.5499
112.4272
120.6266
124.6774
146.6320
147.7727
163.0383
178.1177
181.3647
202.8248
203.9082
211.3723
216.3753
222.3684
231.6001
233.5264
246.2424
249.5933
254.9029
262.4765
266.4491
272.9157
276.3921
284.8437
289.3174
296.8875
302.8434
306.8271
311.4049
324.4495
356.4996
366.3617
382.2652
385.0404
390.7739
398.5793
409.1619
414.5271
428.4217
431.3807
436.3861
466.9948
471.9404
503.0465
509.2979
519.5953
540.9746
551.6777
577.3069
607.3094
619.2112
624.7952
631.1451
655.0882
656.6735
671.0939
701.1992
713.6039
717.8566
752.8386
763.2783
794.3393
827.0082
832.6415
848.8820
893.2547
903.5863
904.7063
908.4638
910.0452
911.6890
914.8404
917.6775
918.1628
919.0806
956.4725
960.7136
963.6265
964.8281
967.8694
969.3105
974.3129
981.2232
982.7883
995.6781
1013.9751
1016.4436
1026.3217
1031.9948
1035.7546
1047.3718
1054.6629
1076.4081
1091.2805
1110.4685
1113.6667
1120.4003
1121.6407
1129.2606
1140.7531
1146.9355
1155.7770
1170.3306
1171.6810
1172.3352
1174.8758
1177.4704
1199.2290
1226.6549
1231.0243
1254.2536
1254.5250
1259.9685
1264.3883
1289.3903
1293.8099
1298.2188
1303.2933
1304.5147
1310.2193
1314.4643
1345.4491
1358.6591
1366.7338
1371.5483
1373.4035
1373.9621
1376.1143
1381.0196
1384.1832
1387.3817
1389.9684
1393.7694
1395.2105
1405.6930
1415.8711
1431.3327
1431.6150
1434.6242
1436.5763
1437.5334
1441.2967
1445.4395
1447.7162
1448.4852
1449.1301
1451.3901
1452.1793
1455.0387
1457.1144
1459.9367
1460.6091
1466.8898
1467.5680
1468.5925
1472.7512
1509.4563
1521.5865
1608.9350
1634.3339
1698.9097
1980.8407
2027.9442
2837.7882
2959.0023
2985.4916
3007.0741
3011.5900
3011.7720
3014.1570
3015.2083
3016.2127
3018.0288
3018.9076
3020.8908
3021.4551
3026.5066
3026.7480
3033.5476
3033.5617
3040.3152
3042.1567
3074.3008
3082.1588
3090.5833
3094.5570
3095.2282
3097.2335
3098.7912
3100.2866
3100.7342
3104.0587
3107.0419
3107.3140
3110.6361
3111.8573
3114.9845
3118.1416
3120.3314
3122.8780
3131.5903
3132.8487
3162.9347
3167.0431
3184.4000
3193.7958
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7272
-10.0789
-1.6371
10.3561
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.1307
-249.4427
-232.7030
-7.8017
-0.7772
-34.3016
Report data
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