GENERAL INFO

Title: 000010397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -755.159108106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7952 -0.8719 -0.1817 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0598 -82.8641 -104.0121 3.8613 -16.0246 -0.2580

JOB |

Energies

Energy Value Units
SCF Done: -755.159096289 Eh
Zero-point correction 0.284763 Eh
Thermal correction to Energy 0.303169 Eh
Thermal correction to Enthalpy 0.304113 Eh
Thermal correction to Gibbs Free Energy 0.233764 Eh
Sum of electronic and zero-point Energies -754.874333 Eh
Sum of electronic and thermal Energies -754.855927 Eh
Sum of electronic and thermal Enthalpies -754.854983 Eh
Sum of electronic and thermal Free Energies -754.925332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8481 -0.0165 -0.6229 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2097 -95.3511 -89.8749 15.3378 5.9134 -9.8468

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