GENERAL INFO

Title: 000084880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.410156509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6395 -0.7338 1.0722 2.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9755 -68.0537 -66.7858 2.1319 -4.5400 -1.0288

JOB |

Energies

Energy Value Units
SCF Done: -466.410122490 Eh
Zero-point correction 0.259729 Eh
Thermal correction to Energy 0.271166 Eh
Thermal correction to Enthalpy 0.272110 Eh
Thermal correction to Gibbs Free Energy 0.223740 Eh
Sum of electronic and zero-point Energies -466.150394 Eh
Sum of electronic and thermal Energies -466.138957 Eh
Sum of electronic and thermal Enthalpies -466.138012 Eh
Sum of electronic and thermal Free Energies -466.186383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6997 -0.6627 1.0238 2.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3723 -68.1689 -66.2826 1.7727 -4.0015 -1.0334

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