GENERAL INFO

Title: 000089328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 F 3 N 1 O 1
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: -1010.68312603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5658 1.1648 0.1010 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1539 -118.0942 -119.7017 16.4632 -6.1630 1.3183

JOB |

Energies

Energy Value Units
SCF Done: -1010.68316609 Eh
Zero-point correction 0.304600 Eh
Thermal correction to Energy 0.322409 Eh
Thermal correction to Enthalpy 0.323353 Eh
Thermal correction to Gibbs Free Energy 0.257530 Eh
Sum of electronic and zero-point Energies -1010.378566 Eh
Sum of electronic and thermal Energies -1010.360757 Eh
Sum of electronic and thermal Enthalpies -1010.359813 Eh
Sum of electronic and thermal Free Energies -1010.425636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5696 1.1292 0.2532 3.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8495 -118.1218 -119.3906 16.9157 -3.7102 1.3052

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