GENERAL INFO

Title: 000097940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1461.31976629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2068 2.7164 2.2100 3.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6334 -109.9262 -98.9427 -9.2475 -6.5366 -5.2105

JOB |

Energies

Energy Value Units
SCF Done: -1461.31982255 Eh
Zero-point correction 0.250558 Eh
Thermal correction to Energy 0.267133 Eh
Thermal correction to Enthalpy 0.268077 Eh
Thermal correction to Gibbs Free Energy 0.203682 Eh
Sum of electronic and zero-point Energies -1461.069265 Eh
Sum of electronic and thermal Energies -1461.052689 Eh
Sum of electronic and thermal Enthalpies -1461.051745 Eh
Sum of electronic and thermal Free Energies -1461.116140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3757 3.0381 1.7143 3.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9250 -107.5028 -96.7324 -8.2196 -2.6938 -1.2821

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