GENERAL INFO

Title: 000208833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 2 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: -1641.08677680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1647 -2.2108 -0.1065 4.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1557 -107.0819 -120.9298 9.5660 -1.0096 -1.6711

JOB |

Energies

Energy Value Units
SCF Done: -1641.08679018 Eh
Zero-point correction 0.177765 Eh
Thermal correction to Energy 0.193147 Eh
Thermal correction to Enthalpy 0.194092 Eh
Thermal correction to Gibbs Free Energy 0.133460 Eh
Sum of electronic and zero-point Energies -1640.909025 Eh
Sum of electronic and thermal Energies -1640.893643 Eh
Sum of electronic and thermal Enthalpies -1640.892699 Eh
Sum of electronic and thermal Free Energies -1640.953330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3476 1.8280 0.0076 4.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0981 -104.1130 -121.0773 -7.5173 -0.0412 0.0144

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