GENERAL INFO

Title: 000074832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1649.30149299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3679 0.0004 -1.2203 3.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1030 -80.1089 -80.3491 -0.0008 -6.3345 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1649.30150484 Eh
Zero-point correction 0.098433 Eh
Thermal correction to Energy 0.107917 Eh
Thermal correction to Enthalpy 0.108861 Eh
Thermal correction to Gibbs Free Energy 0.061725 Eh
Sum of electronic and zero-point Energies -1649.203072 Eh
Sum of electronic and thermal Energies -1649.193588 Eh
Sum of electronic and thermal Enthalpies -1649.192644 Eh
Sum of electronic and thermal Free Energies -1649.239780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4557 -0.9423 3.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1087 -73.2586 -79.2987 -0.0001 0.0001 6.3023

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