GENERAL INFO

Title: 000045063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -524.214881951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3185 2.2795 1.4385 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7217 -62.2887 -59.7074 5.2590 3.3726 -2.9768

JOB |

Energies

Energy Value Units
SCF Done: -524.214878408 Eh
Zero-point correction 0.191291 Eh
Thermal correction to Energy 0.202841 Eh
Thermal correction to Enthalpy 0.203785 Eh
Thermal correction to Gibbs Free Energy 0.152837 Eh
Sum of electronic and zero-point Energies -524.023587 Eh
Sum of electronic and thermal Energies -524.012037 Eh
Sum of electronic and thermal Enthalpies -524.011093 Eh
Sum of electronic and thermal Free Energies -524.062042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3113 -2.3930 1.2603 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5154 -62.7393 -59.2949 5.5310 -2.7917 2.7547

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