GENERAL INFO

Title: 000007609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4258
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: -1649.29989996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1006 -1.3925 2.1054 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4913 -72.9594 -80.6678 0.4113 6.5500 0.8478

JOB |

Energies

Energy Value Units
SCF Done: -1649.29989373 Eh
Zero-point correction 0.098190 Eh
Thermal correction to Energy 0.107806 Eh
Thermal correction to Enthalpy 0.108750 Eh
Thermal correction to Gibbs Free Energy 0.060756 Eh
Sum of electronic and zero-point Energies -1649.201704 Eh
Sum of electronic and thermal Energies -1649.192087 Eh
Sum of electronic and thermal Enthalpies -1649.191143 Eh
Sum of electronic and thermal Free Energies -1649.239137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0368 -1.3607 2.1579 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7010 -72.4880 -79.6098 -0.0576 6.6948 0.3090

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