GENERAL INFO

Title: 000028308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 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: -998.148139396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3792 -0.8795 0.0000 2.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3912 -80.1040 -100.2547 -4.6625 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -998.148129923 Eh
Zero-point correction 0.181314 Eh
Thermal correction to Energy 0.192250 Eh
Thermal correction to Enthalpy 0.193194 Eh
Thermal correction to Gibbs Free Energy 0.144163 Eh
Sum of electronic and zero-point Energies -997.966816 Eh
Sum of electronic and thermal Energies -997.955880 Eh
Sum of electronic and thermal Enthalpies -997.954936 Eh
Sum of electronic and thermal Free Energies -998.003967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4227 0.7501 0.0000 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7288 -79.5369 -100.2548 -3.4234 0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License