GENERAL INFO

Title: 000233143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2O2
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: -1568.56411478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6894 -2.8167 0.0006 2.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2943 -109.3336 -113.2261 -11.0432 0.0009 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1568.56415376 Eh
Zero-point correction 0.151177 Eh
Thermal correction to Energy 0.164365 Eh
Thermal correction to Enthalpy 0.165309 Eh
Thermal correction to Gibbs Free Energy 0.110489 Eh
Sum of electronic and zero-point Energies -1568.412977 Eh
Sum of electronic and thermal Energies -1568.399789 Eh
Sum of electronic and thermal Enthalpies -1568.398844 Eh
Sum of electronic and thermal Free Energies -1568.453664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8691 -2.7667 -0.0006 2.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6856 -108.1527 -113.2270 10.7256 0.0010 -0.0010

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