GENERAL INFO

Title: 000081502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -920.054689254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5144 -3.1619 0.0005 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0572 -74.5304 -74.4040 1.1086 0.0007 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -920.054687851 Eh
Zero-point correction 0.151974 Eh
Thermal correction to Energy 0.162983 Eh
Thermal correction to Enthalpy 0.163927 Eh
Thermal correction to Gibbs Free Energy 0.114986 Eh
Sum of electronic and zero-point Energies -919.902714 Eh
Sum of electronic and thermal Energies -919.891705 Eh
Sum of electronic and thermal Enthalpies -919.890761 Eh
Sum of electronic and thermal Free Energies -919.939702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9093 3.0722 0.0005 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2564 -70.7571 -74.4048 -5.6613 0.0001 0.0017

Report data Creative Commons License
This HTML file Creative Commons License