GENERAL INFO

Title: 000033994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 3 N 1 O 3
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: -2276.10179302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4894 -2.3308 2.6962 8.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2934 -162.0150 -152.9138 -0.6178 7.8497 -0.0719

JOB |

Energies

Energy Value Units
SCF Done: -2276.10176976 Eh
Zero-point correction 0.244457 Eh
Thermal correction to Energy 0.266279 Eh
Thermal correction to Enthalpy 0.267223 Eh
Thermal correction to Gibbs Free Energy 0.188388 Eh
Sum of electronic and zero-point Energies -2275.857313 Eh
Sum of electronic and thermal Energies -2275.835491 Eh
Sum of electronic and thermal Enthalpies -2275.834546 Eh
Sum of electronic and thermal Free Energies -2275.913382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5003 1.7379 -3.0844 8.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3234 -162.8508 -153.4185 0.0719 -7.4145 1.7117

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