GENERAL INFO

Title: 000064058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 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: -1681.30045741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3499 1.4699 0.0018 2.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4259 -132.7812 -130.7806 3.8026 -0.1874 -0.0377

JOB |

Energies

Energy Value Units
SCF Done: -1681.30045992 Eh
Zero-point correction 0.212415 Eh
Thermal correction to Energy 0.229301 Eh
Thermal correction to Enthalpy 0.230245 Eh
Thermal correction to Gibbs Free Energy 0.166665 Eh
Sum of electronic and zero-point Energies -1681.088045 Eh
Sum of electronic and thermal Energies -1681.071159 Eh
Sum of electronic and thermal Enthalpies -1681.070215 Eh
Sum of electronic and thermal Free Energies -1681.133795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3583 -0.0033 1.4564 2.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3225 -130.7816 -132.9117 -0.0114 3.2194 -0.0057

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