GENERAL INFO

Title: 000299760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClF3N2O
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: -1561.05759177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6030 1.1639 2.3752 3.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8685 -133.5308 -139.7616 7.1705 -13.3586 13.1330

JOB |

Energies

Energy Value Units
SCF Done: -1561.05762202 Eh
Zero-point correction 0.270545 Eh
Thermal correction to Energy 0.291843 Eh
Thermal correction to Enthalpy 0.292787 Eh
Thermal correction to Gibbs Free Energy 0.215010 Eh
Sum of electronic and zero-point Energies -1560.787077 Eh
Sum of electronic and thermal Energies -1560.765779 Eh
Sum of electronic and thermal Enthalpies -1560.764835 Eh
Sum of electronic and thermal Free Energies -1560.842612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8856 -0.0988 2.4496 3.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5917 -145.8833 -133.0688 10.4032 6.5605 -15.1654

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