GENERAL INFO

Title: 000042056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 O 1
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: -1535.03968840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7364 -0.2034 -0.9114 1.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9348 -103.5316 -111.9093 -1.9396 2.5323 0.4174

JOB |

Energies

Energy Value Units
SCF Done: -1535.03972047 Eh
Zero-point correction 0.218523 Eh
Thermal correction to Energy 0.234152 Eh
Thermal correction to Enthalpy 0.235097 Eh
Thermal correction to Gibbs Free Energy 0.172602 Eh
Sum of electronic and zero-point Energies -1534.821197 Eh
Sum of electronic and thermal Energies -1534.805568 Eh
Sum of electronic and thermal Enthalpies -1534.804624 Eh
Sum of electronic and thermal Free Energies -1534.867118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7193 -0.1157 0.9579 1.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0339 -103.6338 -111.6970 1.9128 1.7520 -1.0158

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