GENERAL INFO

Title: 000273120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N
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: -516.724529275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0698 3.7801 0.0004 4.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2904 -75.2570 -79.6967 -10.8981 -0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -516.724565167 Eh
Zero-point correction 0.170469 Eh
Thermal correction to Energy 0.181122 Eh
Thermal correction to Enthalpy 0.182066 Eh
Thermal correction to Gibbs Free Energy 0.133764 Eh
Sum of electronic and zero-point Energies -516.554096 Eh
Sum of electronic and thermal Energies -516.543443 Eh
Sum of electronic and thermal Enthalpies -516.542499 Eh
Sum of electronic and thermal Free Energies -516.590801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8535 -3.8908 -0.0004 4.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9680 -76.7201 -79.6967 10.3744 0.0005 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License