GENERAL INFO

Title: 000161859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -541.592844365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2922 0.7534 -1.6079 1.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4028 -73.5808 -77.9839 5.5384 -1.6008 1.3277

JOB |

Energies

Energy Value Units
SCF Done: -541.592846693 Eh
Zero-point correction 0.258857 Eh
Thermal correction to Energy 0.274039 Eh
Thermal correction to Enthalpy 0.274983 Eh
Thermal correction to Gibbs Free Energy 0.215550 Eh
Sum of electronic and zero-point Energies -541.333990 Eh
Sum of electronic and thermal Energies -541.318808 Eh
Sum of electronic and thermal Enthalpies -541.317864 Eh
Sum of electronic and thermal Free Energies -541.377297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4032 -0.4968 -1.6822 1.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4420 -74.0800 -78.7117 4.0868 1.5438 -1.0592

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