GENERAL INFO

Title: 000269056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12F3NO
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: -1197.44449785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5857 -4.2171 -0.0037 4.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1739 -130.9951 -150.6420 -13.0961 0.3587 -0.5163

JOB |

Energies

Energy Value Units
SCF Done: -1197.44448680 Eh
Zero-point correction 0.266953 Eh
Thermal correction to Energy 0.285610 Eh
Thermal correction to Enthalpy 0.286554 Eh
Thermal correction to Gibbs Free Energy 0.218963 Eh
Sum of electronic and zero-point Energies -1197.177534 Eh
Sum of electronic and thermal Energies -1197.158877 Eh
Sum of electronic and thermal Enthalpies -1197.157933 Eh
Sum of electronic and thermal Free Energies -1197.225524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8549 4.0397 0.0035 4.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6638 -128.7112 -150.6547 11.7969 0.0060 -0.0074

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