GENERAL INFO

Title: 000068133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40640
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: -466.398934786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0957 -0.1948 -0.4562 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5940 -68.6718 -66.2936 4.5884 -0.2019 0.8201

JOB |

Energies

Energy Value Units
SCF Done: -466.398927086 Eh
Zero-point correction 0.253863 Eh
Thermal correction to Energy 0.268370 Eh
Thermal correction to Enthalpy 0.269314 Eh
Thermal correction to Gibbs Free Energy 0.211583 Eh
Sum of electronic and zero-point Energies -466.145064 Eh
Sum of electronic and thermal Energies -466.130557 Eh
Sum of electronic and thermal Enthalpies -466.129613 Eh
Sum of electronic and thermal Free Energies -466.187344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1183 -0.0248 -0.3865 2.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8776 -69.3931 -66.2179 5.0738 0.6458 0.3705

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