GENERAL INFO

Title: 000246792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2F14N2O2
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: -1961.86788787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0008 0.0008 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5152 -147.0678 -153.0854 0.7803 4.2569 0.2825

JOB |

Energies

Energy Value Units
SCF Done: -1961.86782971 Eh
Zero-point correction 0.120970 Eh
Thermal correction to Energy 0.146812 Eh
Thermal correction to Enthalpy 0.147756 Eh
Thermal correction to Gibbs Free Energy 0.060101 Eh
Sum of electronic and zero-point Energies -1961.746860 Eh
Sum of electronic and thermal Energies -1961.721018 Eh
Sum of electronic and thermal Enthalpies -1961.720074 Eh
Sum of electronic and thermal Free Energies -1961.807729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0002 -0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3884 -149.1485 -151.1299 1.2058 -4.3543 2.7808

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