GENERAL INFO

Title: 000228299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.619084153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2474 0.8707 1.3599 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5205 -73.1755 -74.7400 1.4688 8.0893 -4.3301

JOB |

Energies

Energy Value Units
SCF Done: -541.619107730 Eh
Zero-point correction 0.262993 Eh
Thermal correction to Energy 0.276526 Eh
Thermal correction to Enthalpy 0.277470 Eh
Thermal correction to Gibbs Free Energy 0.220556 Eh
Sum of electronic and zero-point Energies -541.356114 Eh
Sum of electronic and thermal Energies -541.342582 Eh
Sum of electronic and thermal Enthalpies -541.341638 Eh
Sum of electronic and thermal Free Energies -541.398552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2150 0.8224 1.4179 2.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4241 -72.6802 -75.4159 1.0575 8.0733 -4.4762

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