GENERAL INFO

Title: 000004654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -653.216199468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9793 0.5692 -0.8898 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9143 -72.3130 -75.2429 3.1485 3.0735 0.5534

JOB |

Energies

Energy Value Units
SCF Done: -653.216233134 Eh
Zero-point correction 0.176371 Eh
Thermal correction to Energy 0.188798 Eh
Thermal correction to Enthalpy 0.189742 Eh
Thermal correction to Gibbs Free Energy 0.136202 Eh
Sum of electronic and zero-point Energies -653.039862 Eh
Sum of electronic and thermal Energies -653.027436 Eh
Sum of electronic and thermal Enthalpies -653.026491 Eh
Sum of electronic and thermal Free Energies -653.080032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0301 0.4771 0.7623 3.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0201 -72.0815 -75.5373 -2.9393 3.0436 -0.4377

Report data Creative Commons License
This HTML file Creative Commons License