GENERAL INFO
Title:
000108641
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85855
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 16 N 1 O 1
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-748.065607917
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.4825
-2.2104
-0.7129
8.7947
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-28.8770
-85.4633
-98.4896
-7.7063
-6.1312
10.2031
JOB
|
Energies
Energy
Value
Units
SCF Done:
-748.065588658
Eh
Zero-point correction
0.278065
Eh
Thermal correction to Energy
0.293943
Eh
Thermal correction to Enthalpy
0.294887
Eh
Thermal correction to Gibbs Free Energy
0.233950
Eh
Sum of electronic and zero-point Energies
-747.787523
Eh
Sum of electronic and thermal Energies
-747.771646
Eh
Sum of electronic and thermal Enthalpies
-747.770701
Eh
Sum of electronic and thermal Free Energies
-747.831638
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.4757
51.8269
57.5480
70.8447
87.4502
112.1039
137.3872
178.4118
214.3902
248.4136
250.8564
253.6802
288.6117
337.4184
399.4585
402.5332
418.9324
434.8547
501.5964
510.5575
539.0781
577.4402
612.0855
618.1789
637.3552
663.6580
691.1198
701.1646
730.2258
747.6049
771.1436
785.7018
828.8042
836.9627
849.5718
881.2429
907.8441
929.1950
960.1374
972.6322
979.2763
989.9841
991.8881
1007.4705
1009.6582
1035.4867
1037.0225
1072.0385
1086.6128
1091.3270
1131.8798
1156.3899
1174.7918
1182.5149
1200.5714
1222.5393
1269.6135
1288.2061
1302.8167
1317.0536
1331.6152
1353.0102
1374.3778
1385.4059
1403.9340
1410.3271
1431.7771
1443.9684
1452.4454
1456.7943
1462.3351
1470.1640
1477.2002
1487.3028
1502.1462
1544.1718
1583.3132
1606.7529
1615.0282
1625.1661
2997.9745
3005.5048
3038.0037
3079.8547
3090.4369
3109.5118
3115.8125
3128.4790
3131.5993
3134.0633
3149.5572
3160.8524
3168.6684
3171.0563
3177.0680
3195.2575
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.8166
1.9477
-0.2217
8.0587
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-30.8973
-81.1314
-103.3845
-7.7707
3.0211
-4.2373
Report data
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