GENERAL INFO

Title: 000063235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43884
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: -900.954558844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5889 -0.5429 -1.5397 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3687 -124.6551 -109.4636 -0.5524 -2.3947 3.6546

JOB |

Energies

Energy Value Units
SCF Done: -900.954589764 Eh
Zero-point correction 0.251773 Eh
Thermal correction to Energy 0.268400 Eh
Thermal correction to Enthalpy 0.269344 Eh
Thermal correction to Gibbs Free Energy 0.206902 Eh
Sum of electronic and zero-point Energies -900.702817 Eh
Sum of electronic and thermal Energies -900.686190 Eh
Sum of electronic and thermal Enthalpies -900.685246 Eh
Sum of electronic and thermal Free Energies -900.747688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 0.7417 -1.4457 1.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3791 -123.5562 -110.3860 -0.3219 2.6363 -5.4172

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