GENERAL INFO

Title: 000075976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47603
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: -1649.30256091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1547 1.1156 1.6095 2.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2580 -75.4600 -79.7930 -2.6072 5.0124 -4.9434

JOB |

Energies

Energy Value Units
SCF Done: -1649.30256735 Eh
Zero-point correction 0.098278 Eh
Thermal correction to Energy 0.107855 Eh
Thermal correction to Enthalpy 0.108800 Eh
Thermal correction to Gibbs Free Energy 0.061133 Eh
Sum of electronic and zero-point Energies -1649.204289 Eh
Sum of electronic and thermal Energies -1649.194712 Eh
Sum of electronic and thermal Enthalpies -1649.193768 Eh
Sum of electronic and thermal Free Energies -1649.241435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0745 1.3629 1.4685 2.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5523 -75.6381 -78.4153 -1.4209 4.1567 -5.4866

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