GENERAL INFO

Title: 000009536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -566.793606718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6903 3.9854 -0.0287 4.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4632 -77.4785 -72.0906 -16.5198 0.0876 0.0703

JOB |

Energies

Energy Value Units
SCF Done: -566.793609416 Eh
Zero-point correction 0.270237 Eh
Thermal correction to Energy 0.284940 Eh
Thermal correction to Enthalpy 0.285885 Eh
Thermal correction to Gibbs Free Energy 0.226261 Eh
Sum of electronic and zero-point Energies -566.523373 Eh
Sum of electronic and thermal Energies -566.508669 Eh
Sum of electronic and thermal Enthalpies -566.507725 Eh
Sum of electronic and thermal Free Energies -566.567348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6615 -4.0047 0.0226 4.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6085 -77.8303 -72.0896 -16.9882 0.1240 0.0023

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