GENERAL INFO

Title: 000063788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 O 1
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: -900.964866267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4758 1.4715 -0.0291 4.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0271 -119.1859 -109.6577 8.3389 0.0069 -0.2272

JOB |

Energies

Energy Value Units
SCF Done: -900.964865045 Eh
Zero-point correction 0.250002 Eh
Thermal correction to Energy 0.266352 Eh
Thermal correction to Enthalpy 0.267296 Eh
Thermal correction to Gibbs Free Energy 0.204815 Eh
Sum of electronic and zero-point Energies -900.714863 Eh
Sum of electronic and thermal Energies -900.698513 Eh
Sum of electronic and thermal Enthalpies -900.697569 Eh
Sum of electronic and thermal Free Energies -900.760050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4750 1.4743 -0.0102 4.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2811 -119.2234 -109.6591 -8.2328 0.0310 0.2122

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