GENERAL INFO

Title: 000047093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -574.425962920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5965 3.1964 0.6238 3.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4217 -70.1100 -88.1896 5.0853 2.1271 2.4911

JOB |

Energies

Energy Value Units
SCF Done: -574.425957323 Eh
Zero-point correction 0.235350 Eh
Thermal correction to Energy 0.247233 Eh
Thermal correction to Enthalpy 0.248177 Eh
Thermal correction to Gibbs Free Energy 0.198296 Eh
Sum of electronic and zero-point Energies -574.190608 Eh
Sum of electronic and thermal Energies -574.178725 Eh
Sum of electronic and thermal Enthalpies -574.177780 Eh
Sum of electronic and thermal Free Energies -574.227661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4918 -3.2221 0.5824 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1504 -70.6793 -88.2789 5.4146 -2.1150 -2.1056

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