GENERAL INFO

Title: 000012132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -649.334036085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0311 -2.7136 -1.5507 3.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9583 -90.7522 -91.8963 -2.7130 2.3874 -1.8037

JOB |

Energies

Energy Value Units
SCF Done: -649.334109035 Eh
Zero-point correction 0.223726 Eh
Thermal correction to Energy 0.235957 Eh
Thermal correction to Enthalpy 0.236901 Eh
Thermal correction to Gibbs Free Energy 0.183106 Eh
Sum of electronic and zero-point Energies -649.110383 Eh
Sum of electronic and thermal Energies -649.098152 Eh
Sum of electronic and thermal Enthalpies -649.097208 Eh
Sum of electronic and thermal Free Energies -649.151003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2919 -2.5510 -1.4603 3.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5261 -92.9190 -90.1489 -1.1710 3.0787 -0.6311

Report data Creative Commons License
This HTML file Creative Commons License