GENERAL INFO
Title:
000063733
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40439
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 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:
-685.468391992
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5123
-3.6279
1.0561
4.0699
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.9193
-94.7335
-90.2318
17.8993
-5.7350
1.5168
JOB
|
Energies
Energy
Value
Units
SCF Done:
-685.468363440
Eh
Zero-point correction
0.213808
Eh
Thermal correction to Energy
0.226589
Eh
Thermal correction to Enthalpy
0.227533
Eh
Thermal correction to Gibbs Free Energy
0.174603
Eh
Sum of electronic and zero-point Energies
-685.254555
Eh
Sum of electronic and thermal Energies
-685.241774
Eh
Sum of electronic and thermal Enthalpies
-685.240830
Eh
Sum of electronic and thermal Free Energies
-685.293760
Eh
IR spectrum
Selected frequency:
.... select ....
Base
54.2902
60.8929
102.6228
140.6312
168.1794
190.4423
238.7273
261.8946
288.8118
300.6779
345.3311
363.0643
435.7689
445.1682
461.0211
488.6900
531.6193
550.5108
582.4605
630.0975
645.7900
663.4063
676.7571
696.1308
784.6626
796.4380
840.2776
847.0159
855.1436
897.1697
979.7645
981.0925
994.9765
1004.4054
1014.1100
1027.8474
1045.1043
1054.8798
1078.5729
1102.9710
1155.9693
1168.7249
1203.9093
1225.0940
1231.5651
1270.1912
1293.5324
1336.1132
1352.1818
1353.2639
1395.4155
1397.4494
1429.1921
1443.7657
1456.8630
1457.7287
1466.9700
1471.9765
1478.8090
1552.8419
1561.8095
1600.7607
1618.8356
2935.2111
2988.5642
3031.2660
3049.2290
3068.6884
3123.7248
3134.6178
3137.3077
3152.2194
3167.2672
3176.0478
3336.4560
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8490
3.5616
-0.6781
4.0699
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.7582
-91.6021
-89.9097
-18.8538
3.7249
0.5185
Report data
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