GENERAL INFO

Title: 000180004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1613.54373552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4142 2.3036 -1.9113 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3268 -131.9711 -116.6910 1.9699 -2.1145 -3.6416

JOB |

Energies

Energy Value Units
SCF Done: -1613.54378147 Eh
Zero-point correction 0.273105 Eh
Thermal correction to Energy 0.291561 Eh
Thermal correction to Enthalpy 0.292505 Eh
Thermal correction to Gibbs Free Energy 0.225685 Eh
Sum of electronic and zero-point Energies -1613.270676 Eh
Sum of electronic and thermal Energies -1613.252221 Eh
Sum of electronic and thermal Enthalpies -1613.251277 Eh
Sum of electronic and thermal Free Energies -1613.318097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4226 2.4136 1.7650 3.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3047 -130.4807 -117.0789 -2.6212 -1.1391 5.3929

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