GENERAL INFO

Title: 000044671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 F 1 O 2
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: -563.469802752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7486 2.6860 1.0494 2.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9174 -70.4307 -69.5836 -4.1170 -8.4170 1.6174

JOB |

Energies

Energy Value Units
SCF Done: -563.469798646 Eh
Zero-point correction 0.219263 Eh
Thermal correction to Energy 0.233017 Eh
Thermal correction to Enthalpy 0.233961 Eh
Thermal correction to Gibbs Free Energy 0.176361 Eh
Sum of electronic and zero-point Energies -563.250536 Eh
Sum of electronic and thermal Energies -563.236782 Eh
Sum of electronic and thermal Enthalpies -563.235837 Eh
Sum of electronic and thermal Free Energies -563.293438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7494 -2.2170 -1.8438 2.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2387 -71.6456 -68.4232 0.9082 9.5931 0.7073

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