GENERAL INFO

Title: 000051957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -958.122598131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3877 -0.4986 -1.7619 5.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3894 -83.7547 -78.0811 11.3137 7.3814 4.1703

JOB |

Energies

Energy Value Units
SCF Done: -958.122591640 Eh
Zero-point correction 0.157881 Eh
Thermal correction to Energy 0.169600 Eh
Thermal correction to Enthalpy 0.170544 Eh
Thermal correction to Gibbs Free Energy 0.119161 Eh
Sum of electronic and zero-point Energies -957.964711 Eh
Sum of electronic and thermal Energies -957.952992 Eh
Sum of electronic and thermal Enthalpies -957.952048 Eh
Sum of electronic and thermal Free Energies -958.003430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2802 -1.5580 1.4398 5.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6235 -88.1586 -76.8149 -8.6109 7.5377 -3.1274

Report data Creative Commons License
This HTML file Creative Commons License