GENERAL INFO

Title: 000266472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClF3N2O
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: -1482.56703030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8524 1.4506 -0.0127 2.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4020 -126.3717 -134.1539 -2.6363 0.0304 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1482.56706587 Eh
Zero-point correction 0.214819 Eh
Thermal correction to Energy 0.232669 Eh
Thermal correction to Enthalpy 0.233613 Eh
Thermal correction to Gibbs Free Energy 0.166432 Eh
Sum of electronic and zero-point Energies -1482.352247 Eh
Sum of electronic and thermal Energies -1482.334397 Eh
Sum of electronic and thermal Enthalpies -1482.333453 Eh
Sum of electronic and thermal Free Energies -1482.400634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9204 1.3595 -0.0127 2.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0529 -126.1109 -134.1556 -3.1289 0.0356 0.0149

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