GENERAL INFO

Title: 000084110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55068
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: -1649.30083361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7558 1.4060 -0.0024 1.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5453 -68.9996 -83.8108 -2.1933 0.0030 -0.0234

JOB |

Energies

Energy Value Units
SCF Done: -1649.30082952 Eh
Zero-point correction 0.098159 Eh
Thermal correction to Energy 0.107704 Eh
Thermal correction to Enthalpy 0.108649 Eh
Thermal correction to Gibbs Free Energy 0.060731 Eh
Sum of electronic and zero-point Energies -1649.202671 Eh
Sum of electronic and thermal Energies -1649.193125 Eh
Sum of electronic and thermal Enthalpies -1649.192181 Eh
Sum of electronic and thermal Free Energies -1649.240098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7641 0.0001 1.4015 1.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2159 -83.8108 -68.7404 0.0003 1.6811 0.0043

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