GENERAL INFO

Title: 000039484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.291114703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9909 0.0402 0.0008 8.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7068 -68.7576 -65.3807 0.2014 0.0082 -0.0912

JOB |

Energies

Energy Value Units
SCF Done: -518.291116305 Eh
Zero-point correction 0.206925 Eh
Thermal correction to Energy 0.217190 Eh
Thermal correction to Enthalpy 0.218135 Eh
Thermal correction to Gibbs Free Energy 0.169893 Eh
Sum of electronic and zero-point Energies -518.084192 Eh
Sum of electronic and thermal Energies -518.073926 Eh
Sum of electronic and thermal Enthalpies -518.072982 Eh
Sum of electronic and thermal Free Energies -518.121224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4961 0.0537 -0.0012 8.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5080 -68.7584 -65.3794 0.2411 -0.0014 0.0641

Report data Creative Commons License
This HTML file Creative Commons License