GENERAL INFO

Title: 000039959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 1 O 3
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: -995.957780488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6579 -0.7365 -0.0184 1.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1374 -118.2298 -119.0398 -17.9668 3.1742 2.1812

JOB |

Energies

Energy Value Units
SCF Done: -995.957787601 Eh
Zero-point correction 0.242931 Eh
Thermal correction to Energy 0.260621 Eh
Thermal correction to Enthalpy 0.261566 Eh
Thermal correction to Gibbs Free Energy 0.195154 Eh
Sum of electronic and zero-point Energies -995.714857 Eh
Sum of electronic and thermal Energies -995.697166 Eh
Sum of electronic and thermal Enthalpies -995.696222 Eh
Sum of electronic and thermal Free Energies -995.762633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6455 0.7640 0.0196 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2154 -117.7309 -118.7825 18.2185 -2.6908 1.8427

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