GENERAL INFO

Title: 000282612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F3NO2
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: -1081.03242963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4681 1.8158 -0.0398 4.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2697 -117.4293 -119.0377 -14.1674 -1.5915 3.1351

JOB |

Energies

Energy Value Units
SCF Done: -1081.03245625 Eh
Zero-point correction 0.215856 Eh
Thermal correction to Energy 0.231752 Eh
Thermal correction to Enthalpy 0.232696 Eh
Thermal correction to Gibbs Free Energy 0.170671 Eh
Sum of electronic and zero-point Energies -1080.816600 Eh
Sum of electronic and thermal Energies -1080.800704 Eh
Sum of electronic and thermal Enthalpies -1080.799760 Eh
Sum of electronic and thermal Free Energies -1080.861785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4673 1.3576 -1.2091 4.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7434 -114.1619 -122.0789 -12.2327 6.6066 0.6777

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