GENERAL INFO

Title: 000185751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3 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: -1991.05881703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2221 0.0073 2.7914 3.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2956 -121.4104 -115.4404 -0.0304 -11.4918 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -1991.05881192 Eh
Zero-point correction 0.155604 Eh
Thermal correction to Energy 0.170469 Eh
Thermal correction to Enthalpy 0.171413 Eh
Thermal correction to Gibbs Free Energy 0.112772 Eh
Sum of electronic and zero-point Energies -1990.903208 Eh
Sum of electronic and thermal Energies -1990.888343 Eh
Sum of electronic and thermal Enthalpies -1990.887399 Eh
Sum of electronic and thermal Free Energies -1990.946040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2507 0.0046 -2.7685 3.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3611 -121.4106 -115.6466 0.0210 -12.4113 -0.0120

Report data Creative Commons License
This HTML file Creative Commons License