GENERAL INFO
Title:
000055234
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37203
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 24 N 2 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1035.06648814
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6717
-3.4302
-0.5569
5.0555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.0485
-128.6228
-149.1265
17.8920
3.1337
-0.1013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1035.06649300
Eh
Zero-point correction
0.399097
Eh
Thermal correction to Energy
0.421398
Eh
Thermal correction to Enthalpy
0.422342
Eh
Thermal correction to Gibbs Free Energy
0.343745
Eh
Sum of electronic and zero-point Energies
-1034.667396
Eh
Sum of electronic and thermal Energies
-1034.645095
Eh
Sum of electronic and thermal Enthalpies
-1034.644151
Eh
Sum of electronic and thermal Free Energies
-1034.722748
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2292
19.0917
20.7343
34.3700
55.7582
60.3139
83.7267
96.3763
115.5965
123.8594
149.3471
155.2622
182.1914
199.4707
204.7068
237.8647
249.8104
281.5060
298.1960
316.2932
330.6376
385.7416
401.7960
409.7643
424.4880
429.7761
449.8110
474.6782
491.8674
513.7315
515.8436
547.6396
613.8216
614.1319
625.4448
640.0777
690.3362
719.4099
729.2986
756.1088
756.8645
777.5680
779.5866
814.7364
816.2534
833.8771
844.9137
850.0834
873.7644
883.8299
919.6259
944.4348
956.1446
956.5449
966.9703
976.6370
977.8942
983.7763
998.2599
1001.6688
1008.0423
1031.4406
1051.1331
1060.3688
1070.1853
1082.3800
1086.9316
1089.5366
1114.4471
1118.3308
1143.0004
1155.8697
1170.1262
1171.0684
1178.1124
1199.3542
1201.2285
1214.5328
1220.7118
1236.0017
1238.3071
1264.3893
1278.4061
1289.0044
1291.6189
1296.7890
1307.1080
1325.2796
1345.7800
1346.4066
1359.1766
1360.3612
1369.7392
1377.5514
1382.9276
1385.5525
1400.0819
1404.2648
1432.4722
1445.3308
1453.9872
1458.8687
1463.8758
1468.3041
1471.2603
1476.7308
1489.0106
1494.9517
1498.8750
1564.2241
1578.9669
1609.2561
1617.3779
1622.6811
2827.6709
2848.7796
2858.9504
2861.8511
2908.8568
2920.3714
2952.4520
2996.7606
3012.3497
3014.1566
3029.5825
3050.0579
3056.2100
3082.3847
3088.5330
3120.2525
3121.2504
3127.7552
3148.4211
3148.4593
3157.1009
3165.6477
3168.7163
3171.5332
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6785
-3.3958
-0.7031
5.0554
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.0738
-128.6763
-149.1635
17.5388
4.2007
0.5277
Report data
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