GENERAL INFO

Title: 000017533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11645
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: -1535.03198087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2903 2.1659 -1.4957 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5018 -113.7761 -107.9748 -1.8790 2.9047 -6.9503

JOB |

Energies

Energy Value Units
SCF Done: -1535.03196097 Eh
Zero-point correction 0.218646 Eh
Thermal correction to Energy 0.234352 Eh
Thermal correction to Enthalpy 0.235296 Eh
Thermal correction to Gibbs Free Energy 0.173074 Eh
Sum of electronic and zero-point Energies -1534.813315 Eh
Sum of electronic and thermal Energies -1534.797609 Eh
Sum of electronic and thermal Enthalpies -1534.796665 Eh
Sum of electronic and thermal Free Energies -1534.858887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3356 1.9583 1.7245 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3453 -114.6003 -106.4636 1.9583 3.7610 6.3479

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