GENERAL INFO

Title: 000063203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43912
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: -1681.30159200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4165 1.8707 1.3329 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9074 -132.7803 -125.1658 7.1526 1.7515 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -1681.30161779 Eh
Zero-point correction 0.212245 Eh
Thermal correction to Energy 0.229168 Eh
Thermal correction to Enthalpy 0.230112 Eh
Thermal correction to Gibbs Free Energy 0.166109 Eh
Sum of electronic and zero-point Energies -1681.089373 Eh
Sum of electronic and thermal Energies -1681.072450 Eh
Sum of electronic and thermal Enthalpies -1681.071505 Eh
Sum of electronic and thermal Free Energies -1681.135509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 1.2857 -1.8949 2.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7670 -131.8449 -125.5735 -5.8014 3.3064 2.3041

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