GENERAL INFO

Title: 000138718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71867
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: -467.645250029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9645 -1.5058 -0.7163 1.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4320 -70.8401 -70.1567 7.9124 3.4045 -0.0898

JOB |

Energies

Energy Value Units
SCF Done: -467.645246842 Eh
Zero-point correction 0.281597 Eh
Thermal correction to Energy 0.294354 Eh
Thermal correction to Enthalpy 0.295298 Eh
Thermal correction to Gibbs Free Energy 0.242722 Eh
Sum of electronic and zero-point Energies -467.363650 Eh
Sum of electronic and thermal Energies -467.350893 Eh
Sum of electronic and thermal Enthalpies -467.349949 Eh
Sum of electronic and thermal Free Energies -467.402525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9553 1.4826 0.7749 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4018 -70.8553 -70.2573 -7.8510 -3.7432 -0.2155

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