GENERAL INFO
Title:
000059141
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37906
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 16 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:
-840.036279750
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6632
1.6255
-1.2144
2.1347
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.7428
-96.3870
-117.3266
13.6892
-1.1749
0.8972
JOB
|
Energies
Energy
Value
Units
SCF Done:
-840.036248003
Eh
Zero-point correction
0.281996
Eh
Thermal correction to Energy
0.298830
Eh
Thermal correction to Enthalpy
0.299774
Eh
Thermal correction to Gibbs Free Energy
0.236221
Eh
Sum of electronic and zero-point Energies
-839.754252
Eh
Sum of electronic and thermal Energies
-839.737418
Eh
Sum of electronic and thermal Enthalpies
-839.736474
Eh
Sum of electronic and thermal Free Energies
-839.800027
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.6518
38.7246
48.2094
83.5534
90.7400
112.1799
139.8304
149.4905
168.1155
198.0097
211.9575
241.0367
261.2737
283.4842
352.2260
357.1997
427.4940
456.0522
464.4898
473.1983
480.7322
509.8512
524.3885
586.6670
627.9017
641.6427
651.1845
685.8854
695.0373
711.3565
738.4413
786.7781
788.4783
809.4729
821.3959
825.2224
850.9147
901.0036
912.8258
922.4357
939.8020
942.9408
956.6822
984.3748
1008.3157
1015.2785
1028.4987
1043.5666
1073.6278
1080.7320
1083.8062
1113.7507
1146.3099
1156.9353
1157.4806
1183.2232
1185.3078
1193.9905
1221.7117
1234.0245
1242.2874
1254.4892
1288.0977
1300.5864
1312.5293
1354.0241
1378.5786
1390.0807
1425.0294
1434.5114
1443.8293
1460.2691
1466.7630
1475.6164
1476.0327
1484.7070
1488.2066
1496.9661
1522.5425
1586.2161
1601.1735
1630.5967
1676.2513
2960.8398
2983.6494
2990.3789
3022.3007
3045.9025
3049.1289
3065.8904
3100.1287
3115.5592
3116.6714
3125.9152
3131.1543
3150.8299
3165.3355
3174.2819
3586.5932
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9093
-1.5377
1.1681
2.1345
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.0202
-100.0054
-117.6288
-12.1649
-0.0463
1.8679
Report data
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