GENERAL INFO

Title: 000230561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2O
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: -1495.78462684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 -2.0225 1.1759 2.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8711 -106.5161 -106.2908 1.8133 -0.9126 -3.7858

JOB |

Energies

Energy Value Units
SCF Done: -1495.78459442 Eh
Zero-point correction 0.190556 Eh
Thermal correction to Energy 0.204743 Eh
Thermal correction to Enthalpy 0.205687 Eh
Thermal correction to Gibbs Free Energy 0.147928 Eh
Sum of electronic and zero-point Energies -1495.594038 Eh
Sum of electronic and thermal Energies -1495.579852 Eh
Sum of electronic and thermal Enthalpies -1495.578908 Eh
Sum of electronic and thermal Free Energies -1495.636666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0808 2.1447 -0.9917 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6041 -102.5082 -109.6982 -0.2192 -1.3199 -1.4585

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