GENERAL INFO

Title: 000159841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96388
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: -573.166947904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2677 -1.4147 -0.6554 2.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2491 -71.3827 -87.6049 0.4268 0.7460 3.5498

JOB |

Energies

Energy Value Units
SCF Done: -573.166919206 Eh
Zero-point correction 0.210396 Eh
Thermal correction to Energy 0.221870 Eh
Thermal correction to Enthalpy 0.222814 Eh
Thermal correction to Gibbs Free Energy 0.173152 Eh
Sum of electronic and zero-point Energies -572.956523 Eh
Sum of electronic and thermal Energies -572.945049 Eh
Sum of electronic and thermal Enthalpies -572.944105 Eh
Sum of electronic and thermal Free Energies -572.993767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2934 -1.4367 -0.4975 2.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6816 -70.9693 -88.1396 0.3193 0.1963 2.1048

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