GENERAL INFO

Title: 000063160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43949
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: -1681.30372562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2181 1.2349 1.5480 4.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6547 -131.9413 -126.2371 7.3907 3.3796 0.0796

JOB |

Energies

Energy Value Units
SCF Done: -1681.30370186 Eh
Zero-point correction 0.212225 Eh
Thermal correction to Energy 0.229151 Eh
Thermal correction to Enthalpy 0.230095 Eh
Thermal correction to Gibbs Free Energy 0.166118 Eh
Sum of electronic and zero-point Energies -1681.091477 Eh
Sum of electronic and thermal Energies -1681.074551 Eh
Sum of electronic and thermal Enthalpies -1681.073606 Eh
Sum of electronic and thermal Free Energies -1681.137584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1599 0.7421 -1.9636 4.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1110 -131.8568 -125.7035 -5.8910 6.5218 1.3070

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