GENERAL INFO

Title: 000057165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1836.64122358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2849 -4.3153 -1.0322 4.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5591 -93.0962 -89.4807 -13.1018 -2.3114 0.8780

JOB |

Energies

Energy Value Units
SCF Done: -1836.64122219 Eh
Zero-point correction 0.102958 Eh
Thermal correction to Energy 0.115696 Eh
Thermal correction to Enthalpy 0.116640 Eh
Thermal correction to Gibbs Free Energy 0.061086 Eh
Sum of electronic and zero-point Energies -1836.538264 Eh
Sum of electronic and thermal Energies -1836.525526 Eh
Sum of electronic and thermal Enthalpies -1836.524582 Eh
Sum of electronic and thermal Free Energies -1836.580136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7947 -4.5501 0.0662 4.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7263 -89.6474 -89.9490 15.4184 0.4154 -0.7976

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