GENERAL INFO

Title: 000025306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 2
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: -1590.56844132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3344 1.3748 -0.1194 1.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1374 -132.9032 -110.9437 -7.1667 0.8218 1.5010

JOB |

Energies

Energy Value Units
SCF Done: -1590.56845094 Eh
Zero-point correction 0.250814 Eh
Thermal correction to Energy 0.268691 Eh
Thermal correction to Enthalpy 0.269635 Eh
Thermal correction to Gibbs Free Energy 0.199863 Eh
Sum of electronic and zero-point Energies -1590.317637 Eh
Sum of electronic and thermal Energies -1590.299760 Eh
Sum of electronic and thermal Enthalpies -1590.298816 Eh
Sum of electronic and thermal Free Energies -1590.368588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2602 -1.3934 -0.0859 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6551 -131.9566 -110.9138 -8.5763 -0.8760 -1.1174

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