GENERAL INFO

Title: 000077357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 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: -1457.94804617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0006 0.0007 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8244 -82.7984 -98.9574 -20.0087 11.1747 7.1545

JOB |

Energies

Energy Value Units
SCF Done: -1457.94807127 Eh
Zero-point correction 0.199139 Eh
Thermal correction to Energy 0.214313 Eh
Thermal correction to Enthalpy 0.215257 Eh
Thermal correction to Gibbs Free Energy 0.154781 Eh
Sum of electronic and zero-point Energies -1457.748932 Eh
Sum of electronic and thermal Energies -1457.733759 Eh
Sum of electronic and thermal Enthalpies -1457.732814 Eh
Sum of electronic and thermal Free Energies -1457.793290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0007 -0.0007 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6104 -73.8057 -95.1645 8.8031 9.5054 -5.7695

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