GENERAL INFO

Title: 000245478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10FNO4
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: -1107.97501327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 6.5521 0.0002 6.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2837 -130.1090 -133.4600 -13.3924 -0.0034 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1107.97501345 Eh
Zero-point correction 0.230422 Eh
Thermal correction to Energy 0.249475 Eh
Thermal correction to Enthalpy 0.250419 Eh
Thermal correction to Gibbs Free Energy 0.180957 Eh
Sum of electronic and zero-point Energies -1107.744592 Eh
Sum of electronic and thermal Energies -1107.725539 Eh
Sum of electronic and thermal Enthalpies -1107.724595 Eh
Sum of electronic and thermal Free Energies -1107.794057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0965 6.5511 -0.0002 6.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5622 -129.7524 -133.4600 14.1272 -0.0034 -0.0011

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