GENERAL INFO

Title: 000041869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27127
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: -1535.01997071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9441 0.0000 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7808 -114.0748 -98.0192 0.0016 0.0091 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1535.01997071 Eh
Zero-point correction 0.217789 Eh
Thermal correction to Energy 0.232691 Eh
Thermal correction to Enthalpy 0.233635 Eh
Thermal correction to Gibbs Free Energy 0.171272 Eh
Sum of electronic and zero-point Energies -1534.802181 Eh
Sum of electronic and thermal Energies -1534.787280 Eh
Sum of electronic and thermal Enthalpies -1534.786336 Eh
Sum of electronic and thermal Free Energies -1534.848699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 3.9441 0.0000 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7808 -112.0904 -98.0192 0.0014 0.0091 0.0005

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