GENERAL INFO

Title: 000069752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1089.25075914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2843 -2.5763 0.0009 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5003 -110.1861 -93.8272 3.7204 -0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1089.25075530 Eh
Zero-point correction 0.171652 Eh
Thermal correction to Energy 0.183154 Eh
Thermal correction to Enthalpy 0.184098 Eh
Thermal correction to Gibbs Free Energy 0.133092 Eh
Sum of electronic and zero-point Energies -1089.079103 Eh
Sum of electronic and thermal Energies -1089.067601 Eh
Sum of electronic and thermal Enthalpies -1089.066657 Eh
Sum of electronic and thermal Free Energies -1089.117663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2092 2.5836 -0.0006 2.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3055 -111.5505 -93.8272 2.7013 0.0010 0.0106

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