GENERAL INFO
Title:
000055390
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37119
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 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:
-763.947304036
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3972
3.9768
1.7902
4.5795
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.9182
-105.4417
-107.1496
-11.2434
10.6134
-0.3799
JOB
|
Energies
Energy
Value
Units
SCF Done:
-763.947291763
Eh
Zero-point correction
0.268190
Eh
Thermal correction to Energy
0.284391
Eh
Thermal correction to Enthalpy
0.285335
Eh
Thermal correction to Gibbs Free Energy
0.220225
Eh
Sum of electronic and zero-point Energies
-763.679102
Eh
Sum of electronic and thermal Energies
-763.662901
Eh
Sum of electronic and thermal Enthalpies
-763.661957
Eh
Sum of electronic and thermal Free Energies
-763.727067
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.4470
21.1664
36.5869
39.3676
66.9300
93.1817
118.0457
137.8590
168.3056
181.5061
210.1071
259.4479
286.4726
342.7939
368.6607
446.8960
475.1876
501.1408
518.6194
542.3536
586.7660
598.2619
613.2812
640.0887
652.3205
677.6050
702.3904
724.8121
739.4758
752.7717
763.6972
808.0701
824.6128
840.9711
859.1924
885.1608
886.9159
934.1439
963.0074
987.3116
1010.5821
1032.4970
1043.6741
1064.4152
1078.3579
1094.0339
1100.6797
1119.7939
1129.8210
1157.7448
1210.7372
1218.7405
1221.9290
1233.3588
1251.3014
1258.5666
1272.9014
1278.1665
1288.2586
1293.3605
1299.5277
1300.0445
1334.4678
1349.7570
1354.2546
1373.5601
1403.0767
1420.2053
1436.4710
1462.8764
1466.9530
1474.1916
1486.6266
1521.4321
1540.9257
1638.4143
1670.6469
2952.4532
2969.3951
2985.2841
2987.2938
2996.6923
2997.4601
3029.0519
3034.2638
3056.2208
3065.1925
3148.8004
3162.9073
3178.8041
3231.2587
3254.8939
3512.4969
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3168
-4.1539
-1.4079
4.5795
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.8850
-106.1870
-107.3052
10.9794
-11.1093
-0.2364
Report data
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