GENERAL INFO

Title: 000030495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -795.358756752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2220 -0.6814 1.1988 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7936 -99.7036 -98.4703 0.7098 2.6977 -2.6239

JOB |

Energies

Energy Value Units
SCF Done: -795.358656123 Eh
Zero-point correction 0.318736 Eh
Thermal correction to Energy 0.336786 Eh
Thermal correction to Enthalpy 0.337730 Eh
Thermal correction to Gibbs Free Energy 0.274529 Eh
Sum of electronic and zero-point Energies -795.039920 Eh
Sum of electronic and thermal Energies -795.021870 Eh
Sum of electronic and thermal Enthalpies -795.020926 Eh
Sum of electronic and thermal Free Energies -795.084127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2214 1.1486 0.7682 4.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6075 -100.0920 -97.5873 -0.6552 -1.4281 2.2086

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