GENERAL INFO

Title: 000011624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -720.471115365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1431 0.0917 2.0310 2.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2273 -99.5092 -92.3774 20.1449 11.1661 0.5039

JOB |

Energies

Energy Value Units
SCF Done: -720.471112059 Eh
Zero-point correction 0.331424 Eh
Thermal correction to Energy 0.350578 Eh
Thermal correction to Enthalpy 0.351522 Eh
Thermal correction to Gibbs Free Energy 0.277571 Eh
Sum of electronic and zero-point Energies -720.139689 Eh
Sum of electronic and thermal Energies -720.120534 Eh
Sum of electronic and thermal Enthalpies -720.119590 Eh
Sum of electronic and thermal Free Energies -720.193541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1441 0.0392 2.0326 2.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0754 -99.6637 -92.2534 19.8467 11.4620 0.3090

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