GENERAL INFO

Title: 000177161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105148
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: -821.700614194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3739 3.6050 -0.3591 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3657 -58.1828 -57.1097 0.8470 2.8874 -0.9779

JOB |

Energies

Energy Value Units
SCF Done: -821.700615706 Eh
Zero-point correction 0.108685 Eh
Thermal correction to Energy 0.116989 Eh
Thermal correction to Enthalpy 0.117933 Eh
Thermal correction to Gibbs Free Energy 0.074546 Eh
Sum of electronic and zero-point Energies -821.591931 Eh
Sum of electronic and thermal Energies -821.583627 Eh
Sum of electronic and thermal Enthalpies -821.582683 Eh
Sum of electronic and thermal Free Energies -821.626070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2294 3.5730 1.0119 4.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0973 -57.1028 -57.6151 0.9110 2.6740 -1.0883

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