GENERAL INFO
Title:
000059479
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37673
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 19 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-539.074790037
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.0657
0.4936
-0.0142
7.0830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-32.8132
-63.5511
-73.6799
0.4654
6.4329
-0.7333
JOB
|
Energies
Energy
Value
Units
SCF Done:
-539.074799528
Eh
Zero-point correction
0.282416
Eh
Thermal correction to Energy
0.297038
Eh
Thermal correction to Enthalpy
0.297983
Eh
Thermal correction to Gibbs Free Energy
0.241762
Eh
Sum of electronic and zero-point Energies
-538.792383
Eh
Sum of electronic and thermal Energies
-538.777761
Eh
Sum of electronic and thermal Enthalpies
-538.776817
Eh
Sum of electronic and thermal Free Energies
-538.833037
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.8266
68.6158
79.4256
108.8102
162.3209
167.7887
202.3954
225.9445
241.0310
262.3339
276.8250
289.4092
299.7567
324.1788
359.3822
402.1056
436.2984
440.4941
452.3012
478.3158
508.3593
551.6076
584.4642
683.6302
696.1771
724.9160
737.6688
757.6113
817.9864
845.5057
893.0149
894.1250
936.5821
965.5709
972.2704
1000.4099
1008.3675
1015.3888
1031.1548
1052.7504
1080.8539
1091.7577
1135.2432
1177.8623
1202.1929
1217.2736
1218.3186
1223.2147
1259.8741
1295.0211
1340.3388
1351.6496
1381.9702
1398.8284
1408.7433
1411.2297
1414.7502
1435.6409
1450.8131
1459.2382
1459.9903
1465.2882
1469.2203
1472.6855
1477.6872
1479.2974
1488.4652
1499.7656
1577.0839
1616.0738
1645.3254
2980.7272
2983.2821
3015.0227
3028.9778
3032.2248
3053.6270
3059.0350
3089.8634
3093.8698
3101.2448
3108.1218
3119.9875
3142.0623
3147.1051
3152.0279
3165.2915
3169.5866
3388.6782
3534.9282
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.5958
0.3801
-0.0797
6.6072
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-33.9805
-63.5815
-73.8377
0.5222
6.1367
-0.7656
Report data
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