GENERAL INFO

Title: 000063538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43610
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: -1681.30450596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2090 1.7439 -1.7247 3.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6961 -131.6870 -125.5190 9.3453 -8.2177 -0.3878

JOB |

Energies

Energy Value Units
SCF Done: -1681.30451820 Eh
Zero-point correction 0.212086 Eh
Thermal correction to Energy 0.229074 Eh
Thermal correction to Enthalpy 0.230019 Eh
Thermal correction to Gibbs Free Energy 0.165207 Eh
Sum of electronic and zero-point Energies -1681.092432 Eh
Sum of electronic and thermal Energies -1681.075444 Eh
Sum of electronic and thermal Enthalpies -1681.074500 Eh
Sum of electronic and thermal Free Energies -1681.139311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1209 1.6566 1.9103 3.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3452 -131.6477 -124.1539 -8.8745 -8.9404 0.6897

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