GENERAL INFO

Title: 000236512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N2O2
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: -1642.31527703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 -1.7210 -3.0272 3.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5967 -121.6290 -113.3248 0.5438 9.0805 4.4097

JOB |

Energies

Energy Value Units
SCF Done: -1642.31521766 Eh
Zero-point correction 0.200466 Eh
Thermal correction to Energy 0.217095 Eh
Thermal correction to Enthalpy 0.218040 Eh
Thermal correction to Gibbs Free Energy 0.153711 Eh
Sum of electronic and zero-point Energies -1642.114752 Eh
Sum of electronic and thermal Energies -1642.098122 Eh
Sum of electronic and thermal Enthalpies -1642.097178 Eh
Sum of electronic and thermal Free Energies -1642.161506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0876 3.0327 -1.7405 3.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8443 -114.0399 -122.9713 -9.1121 -0.6920 -3.8433

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