GENERAL INFO

Title: 000011619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 F 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: -488.303748335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1364 1.9725 -0.5061 2.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6745 -64.4401 -59.2760 16.6832 -1.6424 0.7836

JOB |

Energies

Energy Value Units
SCF Done: -488.303689721 Eh
Zero-point correction 0.214557 Eh
Thermal correction to Energy 0.227560 Eh
Thermal correction to Enthalpy 0.228504 Eh
Thermal correction to Gibbs Free Energy 0.172104 Eh
Sum of electronic and zero-point Energies -488.089132 Eh
Sum of electronic and thermal Energies -488.076130 Eh
Sum of electronic and thermal Enthalpies -488.075186 Eh
Sum of electronic and thermal Free Energies -488.131585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1523 -1.9882 0.3552 2.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9685 -64.9258 -59.1527 -17.0690 0.1758 0.1516

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