GENERAL INFO

Title: 000015400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 N 1 O 2
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: -1049.08964285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5095 -0.0002 -0.0001 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5819 -93.5469 -87.6458 0.0008 0.0005 -6.1592

JOB |

Energies

Energy Value Units
SCF Done: -1049.08964682 Eh
Zero-point correction 0.135630 Eh
Thermal correction to Energy 0.147041 Eh
Thermal correction to Enthalpy 0.147985 Eh
Thermal correction to Gibbs Free Energy 0.096923 Eh
Sum of electronic and zero-point Energies -1048.954017 Eh
Sum of electronic and thermal Energies -1048.942606 Eh
Sum of electronic and thermal Enthalpies -1048.941662 Eh
Sum of electronic and thermal Free Energies -1048.992724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5094 0.0001 0.0000 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5760 -93.2805 -87.9122 0.0001 -0.0002 6.2799

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