GENERAL INFO

Title: 000096829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 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: -1511.81754046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6076 1.7066 -0.4677 3.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9312 -110.0338 -96.8405 6.1002 -3.6174 -1.4407

JOB |

Energies

Energy Value Units
SCF Done: -1511.81759428 Eh
Zero-point correction 0.178660 Eh
Thermal correction to Energy 0.193049 Eh
Thermal correction to Enthalpy 0.193994 Eh
Thermal correction to Gibbs Free Energy 0.135239 Eh
Sum of electronic and zero-point Energies -1511.638934 Eh
Sum of electronic and thermal Energies -1511.624545 Eh
Sum of electronic and thermal Enthalpies -1511.623601 Eh
Sum of electronic and thermal Free Energies -1511.682356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5758 -0.7008 1.6739 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7235 -103.5674 -102.9676 -2.0978 7.5025 6.6091

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