GENERAL INFO

Title: 000140201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73883
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: -821.721124187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3503 1.7535 0.0002 2.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0672 -51.9694 -61.0170 7.2041 0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -821.721110125 Eh
Zero-point correction 0.108968 Eh
Thermal correction to Energy 0.117118 Eh
Thermal correction to Enthalpy 0.118062 Eh
Thermal correction to Gibbs Free Energy 0.075754 Eh
Sum of electronic and zero-point Energies -821.612142 Eh
Sum of electronic and thermal Energies -821.603992 Eh
Sum of electronic and thermal Enthalpies -821.603048 Eh
Sum of electronic and thermal Free Energies -821.645357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2556 1.8734 -0.0002 2.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0330 -52.4624 -61.0171 -8.4481 0.0004 0.0002

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