GENERAL INFO

Title: 000218522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20F3NO
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: -1011.92576523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1046 -0.4944 -2.7535 4.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8936 -118.9171 -122.0820 1.7396 8.8576 3.5132

JOB |

Energies

Energy Value Units
SCF Done: -1011.92577477 Eh
Zero-point correction 0.322726 Eh
Thermal correction to Energy 0.344217 Eh
Thermal correction to Enthalpy 0.345161 Eh
Thermal correction to Gibbs Free Energy 0.268668 Eh
Sum of electronic and zero-point Energies -1011.603049 Eh
Sum of electronic and thermal Energies -1011.581558 Eh
Sum of electronic and thermal Enthalpies -1011.580614 Eh
Sum of electronic and thermal Free Energies -1011.657106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1101 0.5725 -2.7298 4.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1203 -118.7188 -122.6043 1.9780 -8.5169 -3.4297

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