GENERAL INFO
Title:
000154605
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/97556
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 10 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:
-760.392581154
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3881
1.2521
-0.0009
2.6965
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.0839
-87.5907
-101.7228
-12.3971
-0.0007
0.0019
JOB
|
Energies
Energy
Value
Units
SCF Done:
-760.392584002
Eh
Zero-point correction
0.203312
Eh
Thermal correction to Energy
0.216890
Eh
Thermal correction to Enthalpy
0.217834
Eh
Thermal correction to Gibbs Free Energy
0.162443
Eh
Sum of electronic and zero-point Energies
-760.189272
Eh
Sum of electronic and thermal Energies
-760.175694
Eh
Sum of electronic and thermal Enthalpies
-760.174750
Eh
Sum of electronic and thermal Free Energies
-760.230141
Eh
IR spectrum
Selected frequency:
.... select ....
Base
57.6209
67.0471
82.2594
94.1574
131.0723
156.6815
185.0383
207.6495
282.2133
283.2537
308.9049
316.8256
425.2130
428.3122
468.6284
512.7995
517.8002
537.8627
574.6716
607.2724
617.3235
677.7657
696.9193
718.5821
726.7481
743.8410
761.3407
782.4497
811.1039
842.6278
864.1590
874.6951
895.0498
938.6304
966.8541
981.1696
985.8934
1010.2592
1046.2866
1068.3518
1082.4459
1116.2979
1145.8906
1148.3271
1167.4146
1203.8904
1225.0733
1239.2082
1292.3664
1335.1672
1341.9437
1378.2011
1399.8185
1415.5714
1421.2146
1427.2129
1452.0567
1467.1511
1479.1107
1515.1499
1539.1065
1549.7859
1595.8713
1624.9528
1644.0037
3000.6203
3099.7820
3126.0734
3127.3199
3133.6657
3145.8405
3155.3177
3165.6378
3231.1570
3595.4641
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3574
-1.3093
0.0009
2.6966
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.7936
-88.3136
-101.7224
12.1956
0.0012
0.0017
Report data
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