GENERAL INFO

Title: 000015398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 2 N 1 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: -1514.09608134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4499 0.6138 -0.6925 1.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1268 -108.3308 -100.5384 0.6170 -3.7834 3.6339

JOB |

Energies

Energy Value Units
SCF Done: -1514.09609736 Eh
Zero-point correction 0.219114 Eh
Thermal correction to Energy 0.236327 Eh
Thermal correction to Enthalpy 0.237271 Eh
Thermal correction to Gibbs Free Energy 0.171878 Eh
Sum of electronic and zero-point Energies -1513.876983 Eh
Sum of electronic and thermal Energies -1513.859770 Eh
Sum of electronic and thermal Enthalpies -1513.858826 Eh
Sum of electronic and thermal Free Energies -1513.924220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4715 0.6639 0.5929 1.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6505 -108.6972 -99.6628 -0.8087 -2.7511 -3.0807

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