GENERAL INFO

Title: 000260766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO2
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: -1110.37037590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2692 -0.6480 1.2531 1.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0646 -102.0014 -94.0672 2.3512 -4.0984 -4.6879

JOB |

Energies

Energy Value Units
SCF Done: -1110.37042434 Eh
Zero-point correction 0.181827 Eh
Thermal correction to Energy 0.195173 Eh
Thermal correction to Enthalpy 0.196117 Eh
Thermal correction to Gibbs Free Energy 0.139464 Eh
Sum of electronic and zero-point Energies -1110.188597 Eh
Sum of electronic and thermal Energies -1110.175252 Eh
Sum of electronic and thermal Enthalpies -1110.174307 Eh
Sum of electronic and thermal Free Energies -1110.230960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2044 -1.4658 0.0232 1.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3595 -91.5070 -104.1875 -5.3447 0.1179 0.1795

Report data Creative Commons License
This HTML file Creative Commons License