GENERAL INFO

Title: 000070118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -767.330790172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 -0.0055 0.0003 1.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6634 -51.6472 -62.6796 0.0324 -0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -767.330790173 Eh
Zero-point correction 0.097784 Eh
Thermal correction to Energy 0.105620 Eh
Thermal correction to Enthalpy 0.106564 Eh
Thermal correction to Gibbs Free Energy 0.064882 Eh
Sum of electronic and zero-point Energies -767.233006 Eh
Sum of electronic and thermal Energies -767.225171 Eh
Sum of electronic and thermal Enthalpies -767.224226 Eh
Sum of electronic and thermal Free Energies -767.265908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 -0.0058 0.0003 1.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1750 -51.6472 -62.6796 0.0347 -0.0009 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License