GENERAL INFO

Title: 000138146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70423
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: -541.530665723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5056 0.4857 -0.9390 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7818 -73.4162 -73.5230 4.1691 -2.5394 -1.0135

JOB |

Energies

Energy Value Units
SCF Done: -541.530707291 Eh
Zero-point correction 0.264756 Eh
Thermal correction to Energy 0.276594 Eh
Thermal correction to Enthalpy 0.277538 Eh
Thermal correction to Gibbs Free Energy 0.228154 Eh
Sum of electronic and zero-point Energies -541.265951 Eh
Sum of electronic and thermal Energies -541.254114 Eh
Sum of electronic and thermal Enthalpies -541.253169 Eh
Sum of electronic and thermal Free Energies -541.302553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5019 -0.5329 0.9191 1.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7486 -73.3740 -73.5808 -4.2364 2.3700 -1.0145

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