GENERAL INFO

Title: 000011005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.813534386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4964 1.4347 -0.0502 1.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1241 -108.8928 -99.8144 -9.7295 0.3323 0.3111

JOB |

Energies

Energy Value Units
SCF Done: -699.813534396 Eh
Zero-point correction 0.394946 Eh
Thermal correction to Energy 0.415994 Eh
Thermal correction to Enthalpy 0.416938 Eh
Thermal correction to Gibbs Free Energy 0.341088 Eh
Sum of electronic and zero-point Energies -699.418589 Eh
Sum of electronic and thermal Energies -699.397541 Eh
Sum of electronic and thermal Enthalpies -699.396596 Eh
Sum of electronic and thermal Free Energies -699.472446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -1.4364 0.0123 1.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2019 -108.9709 -99.8040 9.8934 -0.0733 0.0546

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