GENERAL INFO

Title: 000084223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 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: -844.939817081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 -2.5779 0.3185 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2584 -57.7201 -69.0391 0.7600 0.0552 -2.6859

JOB |

Energies

Energy Value Units
SCF Done: -844.939827686 Eh
Zero-point correction 0.148152 Eh
Thermal correction to Energy 0.158021 Eh
Thermal correction to Enthalpy 0.158965 Eh
Thermal correction to Gibbs Free Energy 0.112752 Eh
Sum of electronic and zero-point Energies -844.791675 Eh
Sum of electronic and thermal Energies -844.781806 Eh
Sum of electronic and thermal Enthalpies -844.780862 Eh
Sum of electronic and thermal Free Energies -844.827076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 2.4575 -0.2721 2.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5600 -57.4094 -69.1233 2.3685 -0.6447 -2.4756

Report data Creative Commons License
This HTML file Creative Commons License