GENERAL INFO

Title: 000282689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12FNO2
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: -958.867888556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8048 0.6921 -2.3377 2.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1095 -107.6502 -126.0400 -1.7409 -2.5817 0.1236

JOB |

Energies

Energy Value Units
SCF Done: -958.867883524 Eh
Zero-point correction 0.244216 Eh
Thermal correction to Energy 0.261565 Eh
Thermal correction to Enthalpy 0.262509 Eh
Thermal correction to Gibbs Free Energy 0.198258 Eh
Sum of electronic and zero-point Energies -958.623667 Eh
Sum of electronic and thermal Energies -958.606319 Eh
Sum of electronic and thermal Enthalpies -958.605374 Eh
Sum of electronic and thermal Free Energies -958.669626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8083 0.2187 -2.4271 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0856 -108.3754 -125.5380 -2.1067 -2.2105 -3.0789

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