GENERAL INFO

Title: 000009520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6002
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: -524.204816730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9474 -0.1506 -1.7906 2.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3976 -66.0649 -59.2359 11.3941 6.1858 0.5078

JOB |

Energies

Energy Value Units
SCF Done: -524.204815226 Eh
Zero-point correction 0.191751 Eh
Thermal correction to Energy 0.203326 Eh
Thermal correction to Enthalpy 0.204270 Eh
Thermal correction to Gibbs Free Energy 0.152441 Eh
Sum of electronic and zero-point Energies -524.013064 Eh
Sum of electronic and thermal Energies -524.001489 Eh
Sum of electronic and thermal Enthalpies -524.000545 Eh
Sum of electronic and thermal Free Energies -524.052375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9492 0.1576 1.7891 2.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2867 -66.0826 -59.2026 -11.3831 -6.0526 0.5586

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