GENERAL INFO

Title: 000019928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -841.580048812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 -0.0556 0.0000 0.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8986 -48.5243 -62.2105 -2.0537 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -841.580109748 Eh
Zero-point correction 0.096490 Eh
Thermal correction to Energy 0.104482 Eh
Thermal correction to Enthalpy 0.105427 Eh
Thermal correction to Gibbs Free Energy 0.063790 Eh
Sum of electronic and zero-point Energies -841.483619 Eh
Sum of electronic and thermal Energies -841.475627 Eh
Sum of electronic and thermal Enthalpies -841.474683 Eh
Sum of electronic and thermal Free Energies -841.516319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9366 0.0502 0.0000 0.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9450 -49.1423 -62.2113 -3.4256 0.0001 0.0003

Report data Creative Commons License
This HTML file Creative Commons License