GENERAL INFO

Title: 000133529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -990.430821238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7842 0.4795 4.1764 4.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9115 -134.1950 -133.8532 -9.8675 -4.7255 1.4293

JOB |

Energies

Energy Value Units
SCF Done: -990.430809068 Eh
Zero-point correction 0.445065 Eh
Thermal correction to Energy 0.465914 Eh
Thermal correction to Enthalpy 0.466859 Eh
Thermal correction to Gibbs Free Energy 0.397509 Eh
Sum of electronic and zero-point Energies -989.985744 Eh
Sum of electronic and thermal Energies -989.964895 Eh
Sum of electronic and thermal Enthalpies -989.963950 Eh
Sum of electronic and thermal Free Energies -990.033300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7882 0.3987 4.1832 4.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0822 -134.2915 -133.8866 -9.8678 -5.1351 1.4276

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