GENERAL INFO

Title: 000015371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 O 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: -956.948009816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4504 0.8759 -0.0416 0.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1629 -71.6173 -79.7128 -7.5166 0.3425 -0.2613

JOB |

Energies

Energy Value Units
SCF Done: -956.948013529 Eh
Zero-point correction 0.135621 Eh
Thermal correction to Energy 0.146498 Eh
Thermal correction to Enthalpy 0.147442 Eh
Thermal correction to Gibbs Free Energy 0.097384 Eh
Sum of electronic and zero-point Energies -956.812392 Eh
Sum of electronic and thermal Energies -956.801515 Eh
Sum of electronic and thermal Enthalpies -956.800571 Eh
Sum of electronic and thermal Free Energies -956.850630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4577 -0.8730 0.0011 0.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6404 -71.5550 -79.7201 -7.7978 0.0002 0.0080

Report data Creative Commons License
This HTML file Creative Commons License