GENERAL INFO
Title:
000109809
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85007
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 20 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:
-994.725639368
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6490
-3.4125
0.0613
4.3204
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.7731
-110.6501
-140.3904
-6.7982
-0.5441
-0.7336
JOB
|
Energies
Energy
Value
Units
SCF Done:
-994.725624776
Eh
Zero-point correction
0.348726
Eh
Thermal correction to Energy
0.369480
Eh
Thermal correction to Enthalpy
0.370424
Eh
Thermal correction to Gibbs Free Energy
0.298813
Eh
Sum of electronic and zero-point Energies
-994.376899
Eh
Sum of electronic and thermal Energies
-994.356145
Eh
Sum of electronic and thermal Enthalpies
-994.355201
Eh
Sum of electronic and thermal Free Energies
-994.426811
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.5059
37.9993
57.2676
68.5935
74.1231
90.2549
117.5625
133.5629
155.2705
170.3846
179.2120
183.6829
192.1647
224.6382
245.8294
255.0964
271.2168
283.4219
323.0363
331.3380
360.4152
387.2540
401.1004
425.8465
427.8485
430.1942
451.9435
486.8876
506.7279
508.2487
565.9037
592.0194
624.3928
659.1659
664.6693
704.7504
724.2647
732.6712
735.1441
758.7360
803.4430
814.1183
825.4111
838.3544
846.8882
851.1919
853.1376
870.9044
885.3352
928.6036
932.2153
950.1527
960.6009
985.3046
994.6813
1010.9727
1021.0745
1039.9046
1060.9280
1085.7578
1098.8736
1110.8306
1113.2925
1124.6652
1151.3899
1156.2656
1165.3946
1168.2410
1190.2209
1223.9842
1244.9624
1257.6374
1267.7090
1292.6574
1301.9735
1314.3389
1321.7871
1332.0854
1355.6374
1364.9331
1371.2918
1385.0315
1386.4053
1389.0244
1405.8647
1436.4945
1454.7913
1460.8273
1462.2239
1473.4228
1475.2379
1477.2441
1478.4870
1481.8211
1487.8057
1492.0999
1500.2313
1542.2116
1554.1969
1584.2724
1594.8573
1609.8648
1643.7686
2927.4071
2948.5598
2965.1851
2972.9881
2974.7639
2986.0439
3015.6158
3017.0765
3043.2833
3071.5019
3076.7481
3096.4050
3102.3325
3108.0366
3131.3633
3148.4230
3149.3241
3163.9176
3170.9210
3171.3608
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1263
3.7612
0.0105
4.3207
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.1283
-109.5009
-140.4105
-3.8541
0.7453
-0.0170
Report data
This HTML file