GENERAL INFO

Title: 000129528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 3 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: -2257.16858659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5981 -4.7174 3.5778 7.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8215 -164.9360 -157.1501 -7.3875 1.6755 -7.6310

JOB |

Energies

Energy Value Units
SCF Done: -2257.16854933 Eh
Zero-point correction 0.263657 Eh
Thermal correction to Energy 0.285280 Eh
Thermal correction to Enthalpy 0.286224 Eh
Thermal correction to Gibbs Free Energy 0.208920 Eh
Sum of electronic and zero-point Energies -2256.904892 Eh
Sum of electronic and thermal Energies -2256.883269 Eh
Sum of electronic and thermal Enthalpies -2256.882325 Eh
Sum of electronic and thermal Free Energies -2256.959629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3193 6.4624 -3.0099 7.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3648 -168.3800 -156.7232 5.6434 -4.4055 -8.7568

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