GENERAL INFO

Title: 000291257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl3NO
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: -2086.55096956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3211 0.8368 0.4623 1.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1604 -122.5298 -139.7153 -9.5403 -6.6221 3.9438

JOB |

Energies

Energy Value Units
SCF Done: -2086.55094183 Eh
Zero-point correction 0.209358 Eh
Thermal correction to Energy 0.227330 Eh
Thermal correction to Enthalpy 0.228274 Eh
Thermal correction to Gibbs Free Energy 0.161657 Eh
Sum of electronic and zero-point Energies -2086.341584 Eh
Sum of electronic and thermal Energies -2086.323612 Eh
Sum of electronic and thermal Enthalpies -2086.322668 Eh
Sum of electronic and thermal Free Energies -2086.389285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 0.9250 -0.3532 1.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8498 -119.6817 -139.6105 7.3313 -3.8260 -2.5164

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