GENERAL INFO

Title: 000038037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3
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: -1840.77951355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0404 -1.7953 -0.7079 2.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7980 -106.6091 -111.0845 7.4385 2.8200 2.4122

JOB |

Energies

Energy Value Units
SCF Done: -1840.77949851 Eh
Zero-point correction 0.149198 Eh
Thermal correction to Energy 0.162223 Eh
Thermal correction to Enthalpy 0.163168 Eh
Thermal correction to Gibbs Free Energy 0.107684 Eh
Sum of electronic and zero-point Energies -1840.630301 Eh
Sum of electronic and thermal Energies -1840.617275 Eh
Sum of electronic and thermal Enthalpies -1840.616331 Eh
Sum of electronic and thermal Free Energies -1840.671814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8540 -1.8431 0.8241 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9517 -104.8675 -110.5222 -7.3079 3.1595 -3.4130

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