GENERAL INFO

Title: 000096153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 F 1 N 1 O 2
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: -688.871597871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4514 -0.0006 -0.0004 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1217 -85.7819 -79.6180 0.0027 0.0018 -6.3438

JOB |

Energies

Energy Value Units
SCF Done: -688.871598617 Eh
Zero-point correction 0.136924 Eh
Thermal correction to Energy 0.147941 Eh
Thermal correction to Enthalpy 0.148885 Eh
Thermal correction to Gibbs Free Energy 0.099166 Eh
Sum of electronic and zero-point Energies -688.734675 Eh
Sum of electronic and thermal Energies -688.723657 Eh
Sum of electronic and thermal Enthalpies -688.722713 Eh
Sum of electronic and thermal Free Energies -688.772433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4514 0.0000 0.0001 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7615 -85.5976 -79.8023 0.0004 0.0003 -6.4301

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