GENERAL INFO

Title: 000145131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79555
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: -574.346494253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5858 -3.7585 0.0466 3.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3743 -84.4730 -83.5281 -7.5406 0.1045 -0.0442

JOB |

Energies

Energy Value Units
SCF Done: -574.346484199 Eh
Zero-point correction 0.233891 Eh
Thermal correction to Energy 0.245086 Eh
Thermal correction to Enthalpy 0.246030 Eh
Thermal correction to Gibbs Free Energy 0.196274 Eh
Sum of electronic and zero-point Energies -574.112594 Eh
Sum of electronic and thermal Energies -574.101399 Eh
Sum of electronic and thermal Enthalpies -574.100454 Eh
Sum of electronic and thermal Free Energies -574.150210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 -3.7458 0.0264 3.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1691 -85.0980 -83.5299 7.0409 -0.0425 0.0543

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