GENERAL INFO

Title: 000005061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 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: -1566.83314890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2500 -1.4103 0.9813 2.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7585 -122.2009 -130.5112 2.8522 8.5710 4.1530

JOB |

Energies

Energy Value Units
SCF Done: -1566.83313097 Eh
Zero-point correction 0.178296 Eh
Thermal correction to Energy 0.193951 Eh
Thermal correction to Enthalpy 0.194895 Eh
Thermal correction to Gibbs Free Energy 0.132635 Eh
Sum of electronic and zero-point Energies -1566.654835 Eh
Sum of electronic and thermal Energies -1566.639180 Eh
Sum of electronic and thermal Enthalpies -1566.638236 Eh
Sum of electronic and thermal Free Energies -1566.700496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2735 -1.4421 -0.9023 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8924 -132.5210 -120.7480 -6.0900 6.1343 0.0614

Report data Creative Commons License
This HTML file Creative Commons License