GENERAL INFO

Title: 000054989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 F 3 N 2 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: -797.148601605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 3.2479 3.4609 5.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4403 -101.7164 -82.6397 -9.1748 4.7245 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -797.148608716 Eh
Zero-point correction 0.231500 Eh
Thermal correction to Energy 0.247738 Eh
Thermal correction to Enthalpy 0.248682 Eh
Thermal correction to Gibbs Free Energy 0.184753 Eh
Sum of electronic and zero-point Energies -796.917109 Eh
Sum of electronic and thermal Energies -796.900871 Eh
Sum of electronic and thermal Enthalpies -796.899926 Eh
Sum of electronic and thermal Free Energies -796.963856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4315 -2.3794 3.6149 5.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1540 -100.6719 -82.3129 -9.2412 -1.3774 5.6833

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