GENERAL INFO

Title: 000243095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2
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: -574.371141351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2956 4.0303 0.5766 4.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0997 -93.9725 -82.4720 2.7485 -1.0371 -10.1703

JOB |

Energies

Energy Value Units
SCF Done: -574.371065737 Eh
Zero-point correction 0.232222 Eh
Thermal correction to Energy 0.245106 Eh
Thermal correction to Enthalpy 0.246050 Eh
Thermal correction to Gibbs Free Energy 0.192202 Eh
Sum of electronic and zero-point Energies -574.138844 Eh
Sum of electronic and thermal Energies -574.125960 Eh
Sum of electronic and thermal Enthalpies -574.125016 Eh
Sum of electronic and thermal Free Energies -574.178864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9327 -4.2472 0.2660 4.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2042 -95.5518 -80.4392 4.3835 0.2637 8.4657

Report data Creative Commons License
This HTML file Creative Commons License