GENERAL INFO

Title: 000230658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5F2NO2
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: -673.777382627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6140 -1.6780 -0.0009 5.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0189 -70.0680 -66.3599 5.3705 -0.1326 0.0651

JOB |

Energies

Energy Value Units
SCF Done: -673.777369809 Eh
Zero-point correction 0.110048 Eh
Thermal correction to Energy 0.120857 Eh
Thermal correction to Enthalpy 0.121801 Eh
Thermal correction to Gibbs Free Energy 0.071481 Eh
Sum of electronic and zero-point Energies -673.667322 Eh
Sum of electronic and thermal Energies -673.656513 Eh
Sum of electronic and thermal Enthalpies -673.655568 Eh
Sum of electronic and thermal Free Energies -673.705888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6375 1.5972 -0.0058 5.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0286 -70.2390 -66.3584 5.4055 0.0222 0.0067

Report data Creative Commons License
This HTML file Creative Commons License