GENERAL INFO

Title: 000249384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F3NO3
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: -1155.05543110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9294 5.8785 0.0047 6.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2239 -120.9746 -127.5956 -16.1828 0.0023 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1155.05541822 Eh
Zero-point correction 0.200044 Eh
Thermal correction to Energy 0.217638 Eh
Thermal correction to Enthalpy 0.218582 Eh
Thermal correction to Gibbs Free Energy 0.152447 Eh
Sum of electronic and zero-point Energies -1154.855374 Eh
Sum of electronic and thermal Energies -1154.837780 Eh
Sum of electronic and thermal Enthalpies -1154.836836 Eh
Sum of electronic and thermal Free Energies -1154.902971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7722 5.9277 -0.0031 6.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2978 -120.5081 -127.5955 16.5246 0.0047 0.0032

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