GENERAL INFO

Title: 000112065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.646957818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2668 0.8941 0.9330 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4882 -71.7503 -70.6130 -0.6353 -3.3982 -1.0138

JOB |

Energies

Energy Value Units
SCF Done: -467.646946514 Eh
Zero-point correction 0.281330 Eh
Thermal correction to Energy 0.294109 Eh
Thermal correction to Enthalpy 0.295053 Eh
Thermal correction to Gibbs Free Energy 0.241514 Eh
Sum of electronic and zero-point Energies -467.365617 Eh
Sum of electronic and thermal Energies -467.352838 Eh
Sum of electronic and thermal Enthalpies -467.351894 Eh
Sum of electronic and thermal Free Energies -467.405433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2598 0.9045 0.9324 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6814 -71.7880 -70.5454 -0.6190 -3.3972 -0.9996

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