GENERAL INFO

Title: 000072727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 1 N 3 O 3
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: -1027.99145751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3261 0.2671 -0.0016 1.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9148 -123.8177 -121.9997 -11.1530 0.0076 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1027.99146075 Eh
Zero-point correction 0.219164 Eh
Thermal correction to Energy 0.236595 Eh
Thermal correction to Enthalpy 0.237540 Eh
Thermal correction to Gibbs Free Energy 0.171352 Eh
Sum of electronic and zero-point Energies -1027.772297 Eh
Sum of electronic and thermal Energies -1027.754865 Eh
Sum of electronic and thermal Enthalpies -1027.753921 Eh
Sum of electronic and thermal Free Energies -1027.820109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3244 0.2753 0.0016 1.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6670 -123.9742 -121.9997 11.2823 0.0076 0.0043

Report data Creative Commons License
This HTML file Creative Commons License