GENERAL INFO

Title: 000002366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8851
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: -420.957384290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8965 0.8591 -0.6254 1.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7395 -59.3789 -61.8519 -4.8487 1.3574 -0.3137

JOB |

Energies

Energy Value Units
SCF Done: -420.957396974 Eh
Zero-point correction 0.186637 Eh
Thermal correction to Energy 0.196693 Eh
Thermal correction to Enthalpy 0.197638 Eh
Thermal correction to Gibbs Free Energy 0.149821 Eh
Sum of electronic and zero-point Energies -420.770760 Eh
Sum of electronic and thermal Energies -420.760704 Eh
Sum of electronic and thermal Enthalpies -420.759759 Eh
Sum of electronic and thermal Free Energies -420.807576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9119 0.6882 -0.7918 1.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1652 -59.8666 -61.6510 -4.3576 2.5165 -0.7090

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