GENERAL INFO

Title: 000036299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -381.689049778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9678 -0.4879 -0.0046 1.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9432 -45.5972 -57.2813 -0.1170 0.1326 0.3630

JOB |

Energies

Energy Value Units
SCF Done: -381.689049724 Eh
Zero-point correction 0.158666 Eh
Thermal correction to Energy 0.167404 Eh
Thermal correction to Enthalpy 0.168348 Eh
Thermal correction to Gibbs Free Energy 0.125004 Eh
Sum of electronic and zero-point Energies -381.530384 Eh
Sum of electronic and thermal Energies -381.521645 Eh
Sum of electronic and thermal Enthalpies -381.520701 Eh
Sum of electronic and thermal Free Energies -381.564046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9674 -0.4888 0.0113 1.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1665 -45.5915 -57.2958 0.0428 0.0068 0.0012

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