GENERAL INFO

Title: 000135241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1104.83011940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9354 0.6927 -2.5873 7.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4372 -136.6549 -150.8402 2.8588 -15.2112 2.0935

JOB |

Energies

Energy Value Units
SCF Done: -1104.83015187 Eh
Zero-point correction 0.475786 Eh
Thermal correction to Energy 0.499031 Eh
Thermal correction to Enthalpy 0.499975 Eh
Thermal correction to Gibbs Free Energy 0.427018 Eh
Sum of electronic and zero-point Energies -1104.354366 Eh
Sum of electronic and thermal Energies -1104.331121 Eh
Sum of electronic and thermal Enthalpies -1104.330177 Eh
Sum of electronic and thermal Free Energies -1104.403133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9254 -0.5577 2.6463 7.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0860 -136.5062 -151.1969 -2.2784 15.5943 1.4625

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