GENERAL INFO

Title: 000091591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 1
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: -821.726180366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2056 -0.2401 0.0023 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8386 -45.1803 -64.1765 -1.7224 -0.0069 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -821.726170180 Eh
Zero-point correction 0.109016 Eh
Thermal correction to Energy 0.117500 Eh
Thermal correction to Enthalpy 0.118444 Eh
Thermal correction to Gibbs Free Energy 0.075934 Eh
Sum of electronic and zero-point Energies -821.617154 Eh
Sum of electronic and thermal Energies -821.608670 Eh
Sum of electronic and thermal Enthalpies -821.607726 Eh
Sum of electronic and thermal Free Energies -821.650236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1944 0.3588 0.0018 3.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4032 -45.3645 -64.1762 -2.2930 0.0064 -0.0029

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