GENERAL INFO

Title: 000093361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3 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: -1915.90172866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9265 2.5742 0.1590 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6005 -114.2328 -112.3930 1.5894 -10.0361 -1.4022

JOB |

Energies

Energy Value Units
SCF Done: -1915.90173442 Eh
Zero-point correction 0.152532 Eh
Thermal correction to Energy 0.166659 Eh
Thermal correction to Enthalpy 0.167603 Eh
Thermal correction to Gibbs Free Energy 0.108713 Eh
Sum of electronic and zero-point Energies -1915.749202 Eh
Sum of electronic and thermal Energies -1915.735076 Eh
Sum of electronic and thermal Enthalpies -1915.734132 Eh
Sum of electronic and thermal Free Energies -1915.793022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8656 -2.6082 0.2831 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8418 -112.0211 -111.9160 0.1384 10.1631 1.1114

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