GENERAL INFO

Title: 000249861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19F3N2O
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: -1027.96759313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2047 -1.2485 4.0361 6.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2175 -106.8778 -117.4607 5.1636 9.6752 -4.6899

JOB |

Energies

Energy Value Units
SCF Done: -1027.96749856 Eh
Zero-point correction 0.311520 Eh
Thermal correction to Energy 0.332053 Eh
Thermal correction to Enthalpy 0.332997 Eh
Thermal correction to Gibbs Free Energy 0.258462 Eh
Sum of electronic and zero-point Energies -1027.655979 Eh
Sum of electronic and thermal Energies -1027.635445 Eh
Sum of electronic and thermal Enthalpies -1027.634501 Eh
Sum of electronic and thermal Free Energies -1027.709036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6693 -2.4056 -4.1647 6.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0849 -106.7542 -117.8664 -6.5110 8.7517 3.3246

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