GENERAL INFO

Title: 000022606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 3 N 1 O 4
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: -1309.89547783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 -2.5025 0.3921 3.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0781 -130.8404 -146.6712 -15.9441 4.5078 -3.7469

JOB |

Energies

Energy Value Units
SCF Done: -1309.89547038 Eh
Zero-point correction 0.279872 Eh
Thermal correction to Energy 0.303233 Eh
Thermal correction to Enthalpy 0.304178 Eh
Thermal correction to Gibbs Free Energy 0.222714 Eh
Sum of electronic and zero-point Energies -1309.615598 Eh
Sum of electronic and thermal Energies -1309.592237 Eh
Sum of electronic and thermal Enthalpies -1309.591293 Eh
Sum of electronic and thermal Free Energies -1309.672756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4787 2.7192 0.2646 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2152 -128.4192 -147.0404 -15.8297 -3.3972 3.1036

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