GENERAL INFO

Title: 000006446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 F 1 O 3
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: -1103.62378775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4202 -1.4022 -1.4096 5.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3413 -129.9253 -146.7641 -2.0014 17.5809 -4.5874

JOB |

Energies

Energy Value Units
SCF Done: -1103.62379185 Eh
Zero-point correction 0.452268 Eh
Thermal correction to Energy 0.475480 Eh
Thermal correction to Enthalpy 0.476424 Eh
Thermal correction to Gibbs Free Energy 0.403096 Eh
Sum of electronic and zero-point Energies -1103.171524 Eh
Sum of electronic and thermal Energies -1103.148312 Eh
Sum of electronic and thermal Enthalpies -1103.147368 Eh
Sum of electronic and thermal Free Energies -1103.220696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4032 -1.4202 1.4553 5.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0074 -129.9684 -147.0796 1.4822 17.9675 4.6175

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