GENERAL INFO
Title:
000056915
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36187
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 14 N 2 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-725.648916236
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6257
-0.8961
0.0508
1.8571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.7780
-92.3547
-90.1099
11.2573
-5.8990
4.2277
JOB
|
Energies
Energy
Value
Units
SCF Done:
-725.648916445
Eh
Zero-point correction
0.247758
Eh
Thermal correction to Energy
0.262651
Eh
Thermal correction to Enthalpy
0.263595
Eh
Thermal correction to Gibbs Free Energy
0.203190
Eh
Sum of electronic and zero-point Energies
-725.401159
Eh
Sum of electronic and thermal Energies
-725.386265
Eh
Sum of electronic and thermal Enthalpies
-725.385321
Eh
Sum of electronic and thermal Free Energies
-725.445726
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.9885
25.9972
33.7901
58.7473
63.5618
134.4700
194.5176
203.0216
221.8759
248.1732
330.4339
347.3335
372.4905
393.7608
402.5514
414.7033
448.0978
503.3224
537.9800
576.5528
583.0483
613.9517
625.1722
641.1783
690.5490
716.5727
724.5379
768.1619
793.9752
814.6455
827.3540
858.7154
905.5519
920.2115
935.9987
964.4681
972.2987
987.4857
989.7810
992.3764
1003.7630
1021.0773
1026.1034
1029.2273
1041.3581
1084.1461
1106.0297
1124.7226
1174.9654
1189.5663
1197.9013
1218.1765
1221.2331
1234.5537
1302.9702
1319.2688
1324.2476
1352.6407
1359.6592
1378.9197
1383.9666
1417.8213
1442.7934
1453.4860
1460.2073
1474.7640
1485.6869
1501.7917
1561.5384
1587.0661
1588.8473
1598.1303
1613.1048
2986.2168
2992.3647
3072.9581
3091.0077
3104.0685
3128.2471
3129.2467
3132.4164
3139.6833
3140.3023
3155.6664
3167.2001
3168.2605
3203.3744
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6098
0.9212
0.0929
1.8571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.2093
-91.8688
-90.2628
10.5138
6.0290
-4.1011
Report data
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