GENERAL INFO

Title: 000252764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F3NO
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: -1005.95195613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1818 -0.7204 0.0006 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9278 -112.5490 -114.6222 -13.7423 0.0183 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1005.95195550 Eh
Zero-point correction 0.213007 Eh
Thermal correction to Energy 0.229094 Eh
Thermal correction to Enthalpy 0.230038 Eh
Thermal correction to Gibbs Free Energy 0.169108 Eh
Sum of electronic and zero-point Energies -1005.738949 Eh
Sum of electronic and thermal Energies -1005.722861 Eh
Sum of electronic and thermal Enthalpies -1005.721917 Eh
Sum of electronic and thermal Free Energies -1005.782847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1813 0.7232 0.0001 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3641 -112.5431 -114.6222 13.6635 0.0003 -0.0001

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