GENERAL INFO

Title: 000268114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2
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: -1031.36993736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8684 -0.0759 0.0665 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4273 -89.6922 -92.5543 -3.1885 3.2582 -7.5454

JOB |

Energies

Energy Value Units
SCF Done: -1031.36990120 Eh
Zero-point correction 0.177454 Eh
Thermal correction to Energy 0.189903 Eh
Thermal correction to Enthalpy 0.190847 Eh
Thermal correction to Gibbs Free Energy 0.135852 Eh
Sum of electronic and zero-point Energies -1031.192447 Eh
Sum of electronic and thermal Energies -1031.179999 Eh
Sum of electronic and thermal Enthalpies -1031.179054 Eh
Sum of electronic and thermal Free Energies -1031.234050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8696 0.0644 0.0420 2.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6693 -83.3298 -98.8022 -4.4791 0.0721 0.0680

Report data Creative Commons License
This HTML file Creative Commons License