GENERAL INFO

Title: 000087828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.472925633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3623 -0.1083 0.0534 0.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3051 -69.8311 -67.6748 -5.6733 -0.8641 1.1941

JOB |

Energies

Energy Value Units
SCF Done: -503.472921023 Eh
Zero-point correction 0.253483 Eh
Thermal correction to Energy 0.268250 Eh
Thermal correction to Enthalpy 0.269194 Eh
Thermal correction to Gibbs Free Energy 0.208914 Eh
Sum of electronic and zero-point Energies -503.219438 Eh
Sum of electronic and thermal Energies -503.204671 Eh
Sum of electronic and thermal Enthalpies -503.203727 Eh
Sum of electronic and thermal Free Energies -503.264007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3621 0.0984 -0.0709 0.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3584 -69.3893 -68.1475 5.7334 -0.1492 1.4788

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