GENERAL INFO

Title: 000251729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6F6N2O
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: -976.976629847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6986 3.6803 5.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6153 -79.6875 -77.9572 -0.0011 0.0024 4.2790

JOB |

Energies

Energy Value Units
SCF Done: -976.976612947 Eh
Zero-point correction 0.125536 Eh
Thermal correction to Energy 0.139879 Eh
Thermal correction to Enthalpy 0.140823 Eh
Thermal correction to Gibbs Free Energy 0.081188 Eh
Sum of electronic and zero-point Energies -976.851077 Eh
Sum of electronic and thermal Energies -976.836734 Eh
Sum of electronic and thermal Enthalpies -976.835790 Eh
Sum of electronic and thermal Free Energies -976.895425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7246 4.4502 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6162 -81.6727 -76.6630 -0.0001 0.0005 3.1326

Report data Creative Commons License
This HTML file Creative Commons License