GENERAL INFO

Title: 000035397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24444
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: -1649.29454295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8622 -0.0008 -0.0469 3.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7702 -79.5172 -80.6073 0.0010 0.1631 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1649.29454299 Eh
Zero-point correction 0.096972 Eh
Thermal correction to Energy 0.107002 Eh
Thermal correction to Enthalpy 0.107946 Eh
Thermal correction to Gibbs Free Energy 0.060087 Eh
Sum of electronic and zero-point Energies -1649.197571 Eh
Sum of electronic and thermal Energies -1649.187541 Eh
Sum of electronic and thermal Enthalpies -1649.186597 Eh
Sum of electronic and thermal Free Energies -1649.234456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8620 -0.0001 0.0614 3.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1143 -79.5172 -80.6061 0.0006 -0.2147 0.0000

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