GENERAL INFO

Title: 000039621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1150.54911493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4585 -1.0116 1.1144 2.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4618 -138.4818 -141.6698 3.9911 5.0564 2.9613

JOB |

Energies

Energy Value Units
SCF Done: -1150.54912637 Eh
Zero-point correction 0.312980 Eh
Thermal correction to Energy 0.332388 Eh
Thermal correction to Enthalpy 0.333332 Eh
Thermal correction to Gibbs Free Energy 0.264622 Eh
Sum of electronic and zero-point Energies -1150.236146 Eh
Sum of electronic and thermal Energies -1150.216739 Eh
Sum of electronic and thermal Enthalpies -1150.215794 Eh
Sum of electronic and thermal Free Energies -1150.284504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4357 1.0238 1.1327 2.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4267 -138.5483 -141.6904 4.1358 -5.0297 -2.8531

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