GENERAL INFO

Title: 000179123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1460.06565529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5649 -1.0315 -2.7953 4.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4840 -99.6189 -107.9926 1.8955 6.1710 -2.2428

JOB |

Energies

Energy Value Units
SCF Done: -1460.06571303 Eh
Zero-point correction 0.225994 Eh
Thermal correction to Energy 0.242132 Eh
Thermal correction to Enthalpy 0.243076 Eh
Thermal correction to Gibbs Free Energy 0.180576 Eh
Sum of electronic and zero-point Energies -1459.839719 Eh
Sum of electronic and thermal Energies -1459.823581 Eh
Sum of electronic and thermal Enthalpies -1459.822637 Eh
Sum of electronic and thermal Free Energies -1459.885137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5868 -0.4638 -2.9161 4.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3405 -99.0842 -108.0664 0.4288 4.9157 -0.3588

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