GENERAL INFO

Title: 000053470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 1 O 2
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: -844.647975493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6236 -3.3102 -1.2462 4.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5260 -96.7664 -106.3305 -13.1025 -5.3975 4.0388

JOB |

Energies

Energy Value Units
SCF Done: -844.647984128 Eh
Zero-point correction 0.225371 Eh
Thermal correction to Energy 0.241513 Eh
Thermal correction to Enthalpy 0.242457 Eh
Thermal correction to Gibbs Free Energy 0.180728 Eh
Sum of electronic and zero-point Energies -844.422613 Eh
Sum of electronic and thermal Energies -844.406471 Eh
Sum of electronic and thermal Enthalpies -844.405527 Eh
Sum of electronic and thermal Free Energies -844.467256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6062 3.2682 1.3854 4.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2017 -96.8723 -106.0792 12.4631 5.7739 4.3698

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