GENERAL INFO
Title:
000109508
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85214
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 12 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:
-458.052599781
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0836
3.0979
0.0138
5.1257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.6403
-59.8078
-57.0241
-3.9934
-0.7608
-5.1711
JOB
|
Energies
Energy
Value
Units
SCF Done:
-458.052568035
Eh
Zero-point correction
0.183712
Eh
Thermal correction to Energy
0.194649
Eh
Thermal correction to Enthalpy
0.195593
Eh
Thermal correction to Gibbs Free Energy
0.146481
Eh
Sum of electronic and zero-point Energies
-457.868856
Eh
Sum of electronic and thermal Energies
-457.857919
Eh
Sum of electronic and thermal Enthalpies
-457.856975
Eh
Sum of electronic and thermal Free Energies
-457.906087
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.7352
84.6905
127.4951
145.0866
186.3093
198.1296
213.8466
240.0057
261.7070
349.6271
357.9567
474.9838
512.0826
599.2478
633.5869
670.7672
702.6078
727.9759
839.8677
875.6135
898.0822
927.4932
964.4283
990.5808
1029.3719
1043.7667
1051.5956
1081.1227
1113.9932
1125.0188
1159.6722
1206.0605
1254.6622
1284.7387
1310.7507
1329.8253
1373.9715
1379.4527
1390.1521
1395.4197
1400.4288
1459.9857
1464.0623
1471.6812
1474.1562
1479.9000
1482.1481
1505.4637
2960.4860
2969.9090
2988.2243
2988.7575
3039.8015
3073.9845
3087.8728
3096.2707
3115.3609
3225.6902
3258.1589
3565.2276
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8954
3.3249
0.2136
5.1259
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.0860
-59.3793
-57.4667
-2.7643
-1.1074
-5.1318
Report data
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