GENERAL INFO

Title: 000142906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -382.901313055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2558 -2.0795 0.6344 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6993 -54.8448 -56.1433 -1.6392 -2.6283 -1.4276

JOB |

Energies

Energy Value Units
SCF Done: -382.901307630 Eh
Zero-point correction 0.180770 Eh
Thermal correction to Energy 0.190202 Eh
Thermal correction to Enthalpy 0.191147 Eh
Thermal correction to Gibbs Free Energy 0.144790 Eh
Sum of electronic and zero-point Energies -382.720538 Eh
Sum of electronic and thermal Energies -382.711105 Eh
Sum of electronic and thermal Enthalpies -382.710161 Eh
Sum of electronic and thermal Free Energies -382.756517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2117 -2.1554 -0.4362 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1093 -54.0221 -57.1167 -0.5865 -3.1639 -0.3750

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