GENERAL INFO

Title: 000066624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39275
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: -1649.29928072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1942 0.8025 0.0003 3.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1950 -75.0116 -83.7472 -3.1264 -0.0001 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1649.29928741 Eh
Zero-point correction 0.098322 Eh
Thermal correction to Energy 0.107824 Eh
Thermal correction to Enthalpy 0.108768 Eh
Thermal correction to Gibbs Free Energy 0.061151 Eh
Sum of electronic and zero-point Energies -1649.200965 Eh
Sum of electronic and thermal Energies -1649.191464 Eh
Sum of electronic and thermal Enthalpies -1649.190519 Eh
Sum of electronic and thermal Free Energies -1649.238136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9322 -1.4992 0.0003 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8236 -72.8532 -83.7466 -4.0676 0.0001 -0.0015

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