GENERAL INFO

Title: 000285312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClF3NO
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: -1427.26756210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0657 0.4470 0.5605 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7948 -125.1126 -124.0162 15.5924 -0.0093 -2.0971

JOB |

Energies

Energy Value Units
SCF Done: -1427.26759788 Eh
Zero-point correction 0.198273 Eh
Thermal correction to Energy 0.215473 Eh
Thermal correction to Enthalpy 0.216417 Eh
Thermal correction to Gibbs Free Energy 0.151095 Eh
Sum of electronic and zero-point Energies -1427.069325 Eh
Sum of electronic and thermal Energies -1427.052125 Eh
Sum of electronic and thermal Enthalpies -1427.051181 Eh
Sum of electronic and thermal Free Energies -1427.116503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0707 0.7095 -0.0388 1.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9092 -126.1720 -124.4216 10.5880 -7.8237 1.7045

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