GENERAL INFO

Title: 000081637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.999052079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3014 0.0001 -0.0092 0.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2849 -53.1263 -66.9405 0.0069 0.0151 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -420.999052077 Eh
Zero-point correction 0.184471 Eh
Thermal correction to Energy 0.196129 Eh
Thermal correction to Enthalpy 0.197073 Eh
Thermal correction to Gibbs Free Energy 0.148385 Eh
Sum of electronic and zero-point Energies -420.814581 Eh
Sum of electronic and thermal Energies -420.802923 Eh
Sum of electronic and thermal Enthalpies -420.801979 Eh
Sum of electronic and thermal Free Energies -420.850667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3014 -0.0001 -0.0092 0.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3060 -53.1263 -66.9404 0.0001 0.0153 -0.0003

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