GENERAL INFO

Title: 000069737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -573.204622728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8968 0.0000 0.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0887 -68.8519 -84.5619 -0.0001 -2.0443 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -573.204622767 Eh
Zero-point correction 0.208177 Eh
Thermal correction to Energy 0.219141 Eh
Thermal correction to Enthalpy 0.220085 Eh
Thermal correction to Gibbs Free Energy 0.170615 Eh
Sum of electronic and zero-point Energies -572.996446 Eh
Sum of electronic and thermal Energies -572.985482 Eh
Sum of electronic and thermal Enthalpies -572.984538 Eh
Sum of electronic and thermal Free Energies -573.034008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8967 0.0000 0.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0571 -68.9830 -84.5936 0.0000 2.1682 0.0000

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