GENERAL INFO

Title: 000274929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F2NO
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: -828.303813004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1949 -3.1116 0.0000 3.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4440 -90.0645 -98.9034 -8.9723 0.0004 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -828.303812148 Eh
Zero-point correction 0.167518 Eh
Thermal correction to Energy 0.179957 Eh
Thermal correction to Enthalpy 0.180901 Eh
Thermal correction to Gibbs Free Energy 0.128629 Eh
Sum of electronic and zero-point Energies -828.136294 Eh
Sum of electronic and thermal Energies -828.123855 Eh
Sum of electronic and thermal Enthalpies -828.122911 Eh
Sum of electronic and thermal Free Energies -828.175183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1867 -3.1174 0.0000 3.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4119 -90.0514 -98.9034 -9.0202 0.0004 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License