GENERAL INFO

Title: 000009823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -535.371150199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4596 -2.7284 0.0017 4.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0407 -53.2697 -56.8281 3.5520 0.0051 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -535.371151457 Eh
Zero-point correction 0.091768 Eh
Thermal correction to Energy 0.099638 Eh
Thermal correction to Enthalpy 0.100582 Eh
Thermal correction to Gibbs Free Energy 0.058419 Eh
Sum of electronic and zero-point Energies -535.279383 Eh
Sum of electronic and thermal Energies -535.271514 Eh
Sum of electronic and thermal Enthalpies -535.270570 Eh
Sum of electronic and thermal Free Energies -535.312732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4021 2.7997 0.0017 4.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1385 -52.9383 -56.8281 3.3962 -0.0050 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License