GENERAL INFO

Title: 000154192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1606.32164091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 -2.6803 -1.6147 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3930 -116.4340 -113.0873 -4.2602 6.4117 2.9684

JOB |

Energies

Energy Value Units
SCF Done: -1606.32161126 Eh
Zero-point correction 0.222793 Eh
Thermal correction to Energy 0.240079 Eh
Thermal correction to Enthalpy 0.241023 Eh
Thermal correction to Gibbs Free Energy 0.175078 Eh
Sum of electronic and zero-point Energies -1606.098818 Eh
Sum of electronic and thermal Energies -1606.081532 Eh
Sum of electronic and thermal Enthalpies -1606.080588 Eh
Sum of electronic and thermal Free Energies -1606.146533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1782 -0.8305 3.0195 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2081 -117.1589 -110.9219 7.6756 2.0051 1.9012

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