GENERAL INFO

Title: 000075399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1 N 2 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: -590.677715923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7623 -2.6646 0.0029 3.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0878 -49.3268 -64.0823 3.9497 -0.0078 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -590.677715583 Eh
Zero-point correction 0.108776 Eh
Thermal correction to Energy 0.117728 Eh
Thermal correction to Enthalpy 0.118672 Eh
Thermal correction to Gibbs Free Energy 0.074538 Eh
Sum of electronic and zero-point Energies -590.568940 Eh
Sum of electronic and thermal Energies -590.559988 Eh
Sum of electronic and thermal Enthalpies -590.559043 Eh
Sum of electronic and thermal Free Energies -590.603177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 2.6587 0.0029 3.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9977 -49.4748 -64.0823 3.9160 0.0074 0.0066

Report data Creative Commons License
This HTML file Creative Commons License