GENERAL INFO

Title: 000081055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -897.791920402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5617 5.4366 0.0003 7.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6512 -76.2060 -72.2019 3.8937 -0.0003 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -897.791889558 Eh
Zero-point correction 0.118898 Eh
Thermal correction to Energy 0.129079 Eh
Thermal correction to Enthalpy 0.130023 Eh
Thermal correction to Gibbs Free Energy 0.082787 Eh
Sum of electronic and zero-point Energies -897.672991 Eh
Sum of electronic and thermal Energies -897.662811 Eh
Sum of electronic and thermal Enthalpies -897.661866 Eh
Sum of electronic and thermal Free Energies -897.709103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1250 -5.7742 0.0003 7.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2608 -77.0546 -72.2016 1.2881 -0.0008 0.0001

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