GENERAL INFO

Title: 000096861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -975.826790784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 -1.5822 -0.1679 2.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1170 -131.2034 -131.2990 2.3416 -3.3357 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -975.826780529 Eh
Zero-point correction 0.241101 Eh
Thermal correction to Energy 0.257594 Eh
Thermal correction to Enthalpy 0.258538 Eh
Thermal correction to Gibbs Free Energy 0.194227 Eh
Sum of electronic and zero-point Energies -975.585679 Eh
Sum of electronic and thermal Energies -975.569187 Eh
Sum of electronic and thermal Enthalpies -975.568243 Eh
Sum of electronic and thermal Free Energies -975.632554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 1.7155 -0.0070 2.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3797 -130.6203 -131.6017 -5.8209 0.0207 0.0542

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