GENERAL INFO

Title: 000260340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159574
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: -828.273262457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5488 6.6534 0.0750 6.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3760 -84.9332 -99.1590 -4.0044 -0.0339 0.2144

JOB |

Energies

Energy Value Units
SCF Done: -828.273257514 Eh
Zero-point correction 0.166110 Eh
Thermal correction to Energy 0.179353 Eh
Thermal correction to Enthalpy 0.180297 Eh
Thermal correction to Gibbs Free Energy 0.126492 Eh
Sum of electronic and zero-point Energies -828.107147 Eh
Sum of electronic and thermal Energies -828.093905 Eh
Sum of electronic and thermal Enthalpies -828.092961 Eh
Sum of electronic and thermal Free Energies -828.146766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6091 6.6486 0.0044 6.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3159 -85.3741 -99.1618 4.1133 0.0137 0.0199

Report data Creative Commons License
This HTML file Creative Commons License