GENERAL INFO

Title: 000089907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1319.16695845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 2.3963 -0.0008 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4380 -76.6639 -79.7070 -9.1394 0.0024 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1319.16688145 Eh
Zero-point correction 0.105756 Eh
Thermal correction to Energy 0.115702 Eh
Thermal correction to Enthalpy 0.116646 Eh
Thermal correction to Gibbs Free Energy 0.069181 Eh
Sum of electronic and zero-point Energies -1319.061125 Eh
Sum of electronic and thermal Energies -1319.051180 Eh
Sum of electronic and thermal Enthalpies -1319.050236 Eh
Sum of electronic and thermal Free Energies -1319.097701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0101 2.2561 0.0008 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6725 -80.9600 -79.7056 9.6158 0.0026 -0.0003

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