GENERAL INFO

Title: 000245480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F3NO
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: -1005.94472665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7449 -0.6093 -2.0606 5.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0102 -99.7238 -122.0609 3.2721 0.5858 0.6973

JOB |

Energies

Energy Value Units
SCF Done: -1005.94464840 Eh
Zero-point correction 0.214370 Eh
Thermal correction to Energy 0.230594 Eh
Thermal correction to Enthalpy 0.231538 Eh
Thermal correction to Gibbs Free Energy 0.166253 Eh
Sum of electronic and zero-point Energies -1005.730278 Eh
Sum of electronic and thermal Energies -1005.714055 Eh
Sum of electronic and thermal Enthalpies -1005.713111 Eh
Sum of electronic and thermal Free Energies -1005.778396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8187 -0.0122 -1.9786 5.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4789 -99.1876 -122.1034 -0.0183 -0.1149 -0.0238

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