GENERAL INFO

Title: 000247440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5F3N2O
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: -791.220833464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6894 6.0568 0.0019 9.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6477 -93.8049 -79.4988 -4.8763 0.0041 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -791.220856769 Eh
Zero-point correction 0.119906 Eh
Thermal correction to Energy 0.132773 Eh
Thermal correction to Enthalpy 0.133717 Eh
Thermal correction to Gibbs Free Energy 0.079514 Eh
Sum of electronic and zero-point Energies -791.100951 Eh
Sum of electronic and thermal Energies -791.088084 Eh
Sum of electronic and thermal Enthalpies -791.087139 Eh
Sum of electronic and thermal Free Energies -791.141343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3520 -6.4622 0.0008 9.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8377 -94.6332 -79.4991 -5.4619 -0.0056 0.0048

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