GENERAL INFO

Title: 000245112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8FNO3
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: -765.228422884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3263 -4.1367 0.0012 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6880 -88.9383 -88.5532 14.2109 -0.0023 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -765.228420795 Eh
Zero-point correction 0.163097 Eh
Thermal correction to Energy 0.176552 Eh
Thermal correction to Enthalpy 0.177496 Eh
Thermal correction to Gibbs Free Energy 0.121251 Eh
Sum of electronic and zero-point Energies -765.065324 Eh
Sum of electronic and thermal Energies -765.051869 Eh
Sum of electronic and thermal Enthalpies -765.050925 Eh
Sum of electronic and thermal Free Energies -765.107170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3688 4.1331 0.0003 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0342 -88.3757 -88.5532 14.6370 -0.0004 0.0007

Report data Creative Commons License
This HTML file Creative Commons License