GENERAL INFO

Title: 000087316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56978
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: -590.675884586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9322 -0.1405 0.0009 3.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1618 -52.0798 -64.0487 3.1874 0.0010 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -590.675858672 Eh
Zero-point correction 0.108913 Eh
Thermal correction to Energy 0.117850 Eh
Thermal correction to Enthalpy 0.118794 Eh
Thermal correction to Gibbs Free Energy 0.074740 Eh
Sum of electronic and zero-point Energies -590.566946 Eh
Sum of electronic and thermal Energies -590.558008 Eh
Sum of electronic and thermal Enthalpies -590.557064 Eh
Sum of electronic and thermal Free Energies -590.601119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9190 0.3513 0.0009 3.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2977 -51.7593 -64.0484 2.1952 -0.0006 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License