GENERAL INFO
Title:
000080555
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50567
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 N 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:
-444.200698503
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3477
-2.1773
0.0805
2.5619
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.5748
-66.9376
-68.9225
0.8764
-2.9715
1.8120
JOB
|
Energies
Energy
Value
Units
SCF Done:
-444.200667535
Eh
Zero-point correction
0.224814
Eh
Thermal correction to Energy
0.236042
Eh
Thermal correction to Enthalpy
0.236986
Eh
Thermal correction to Gibbs Free Energy
0.185677
Eh
Sum of electronic and zero-point Energies
-443.975853
Eh
Sum of electronic and thermal Energies
-443.964626
Eh
Sum of electronic and thermal Enthalpies
-443.963682
Eh
Sum of electronic and thermal Free Energies
-444.014991
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.3488
11.3400
66.3250
73.1388
104.3464
191.8352
209.9329
223.7137
256.6167
281.9475
371.0876
399.2469
450.4407
509.7570
559.1920
624.3603
731.1557
747.3250
769.7984
786.3854
832.8160
891.3585
899.0193
909.6227
928.4048
962.6456
968.3562
996.8586
1016.6396
1047.4301
1068.9686
1073.4702
1105.2557
1117.6007
1170.3926
1204.7874
1250.0255
1266.4574
1279.1621
1286.8127
1300.9357
1314.8102
1321.1620
1345.3181
1385.0212
1397.0221
1403.5559
1453.4883
1459.3383
1467.1539
1467.8698
1473.0759
1475.4799
1477.4680
1487.6533
1559.4513
1595.2250
2962.3358
2970.9739
2972.3174
2979.1150
2987.2861
3006.1580
3031.7251
3057.6918
3061.7574
3069.9720
3070.9081
3090.0968
3118.7815
3127.5189
3147.3554
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4269
-2.0953
-0.3694
2.5618
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.1457
-66.8562
-69.3782
-0.4060
-3.0241
-1.7002
Report data
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