GENERAL INFO

Title: 000241812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10FNO2
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: -957.675325355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1998 0.2896 -0.0466 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3201 -117.3584 -123.0516 -6.4183 0.6745 -9.7382

JOB |

Energies

Energy Value Units
SCF Done: -957.675324482 Eh
Zero-point correction 0.222863 Eh
Thermal correction to Energy 0.238780 Eh
Thermal correction to Enthalpy 0.239724 Eh
Thermal correction to Gibbs Free Energy 0.178730 Eh
Sum of electronic and zero-point Energies -957.452462 Eh
Sum of electronic and thermal Energies -957.436544 Eh
Sum of electronic and thermal Enthalpies -957.435600 Eh
Sum of electronic and thermal Free Energies -957.496595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1989 -0.2993 0.0499 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1942 -117.3807 -122.9957 6.3988 -0.6621 -9.7595

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