GENERAL INFO

Title: 000115891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 O 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: -1874.70149691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3496 -2.0904 -0.0003 3.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6236 -98.5529 -95.6073 10.6963 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1874.70150451 Eh
Zero-point correction 0.108664 Eh
Thermal correction to Energy 0.120782 Eh
Thermal correction to Enthalpy 0.121726 Eh
Thermal correction to Gibbs Free Energy 0.067919 Eh
Sum of electronic and zero-point Energies -1874.592840 Eh
Sum of electronic and thermal Energies -1874.580723 Eh
Sum of electronic and thermal Enthalpies -1874.579779 Eh
Sum of electronic and thermal Free Energies -1874.633586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2881 -2.1576 0.0003 3.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5034 -98.3893 -95.6072 -12.6025 -0.0004 0.0004

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