GENERAL INFO

Title: 000292430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO
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: -1628.41201304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3244 -1.3066 -1.6716 2.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2506 -127.4796 -122.7787 -1.7263 -4.4179 3.7472

JOB |

Energies

Energy Value Units
SCF Done: -1628.41198308 Eh
Zero-point correction 0.239705 Eh
Thermal correction to Energy 0.257767 Eh
Thermal correction to Enthalpy 0.258711 Eh
Thermal correction to Gibbs Free Energy 0.190676 Eh
Sum of electronic and zero-point Energies -1628.172278 Eh
Sum of electronic and thermal Energies -1628.154216 Eh
Sum of electronic and thermal Enthalpies -1628.153272 Eh
Sum of electronic and thermal Free Energies -1628.221307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2630 2.1164 0.4277 2.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4440 -121.5785 -129.7520 -5.4296 -0.0811 -0.2144

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