GENERAL INFO

Title: 000069164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.743523225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1693 1.8359 0.0000 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9453 -66.8095 -74.0304 1.5463 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -860.743551748 Eh
Zero-point correction 0.123269 Eh
Thermal correction to Energy 0.131403 Eh
Thermal correction to Enthalpy 0.132348 Eh
Thermal correction to Gibbs Free Energy 0.089691 Eh
Sum of electronic and zero-point Energies -860.620283 Eh
Sum of electronic and thermal Energies -860.612148 Eh
Sum of electronic and thermal Enthalpies -860.611204 Eh
Sum of electronic and thermal Free Energies -860.653860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0531 -1.9653 0.0000 2.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3356 -66.8672 -74.0313 2.3189 -0.0001 0.0002

Report data Creative Commons License
This HTML file Creative Commons License