GENERAL INFO

Title: 000087947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56839
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: -541.592976053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6390 -0.5712 -1.7033 1.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9636 -68.2450 -80.2521 -2.4572 -6.1503 -5.8636

JOB |

Energies

Energy Value Units
SCF Done: -541.593011506 Eh
Zero-point correction 0.258352 Eh
Thermal correction to Energy 0.273998 Eh
Thermal correction to Enthalpy 0.274942 Eh
Thermal correction to Gibbs Free Energy 0.212463 Eh
Sum of electronic and zero-point Energies -541.334659 Eh
Sum of electronic and thermal Energies -541.319014 Eh
Sum of electronic and thermal Enthalpies -541.318070 Eh
Sum of electronic and thermal Free Energies -541.380549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7139 0.4777 -1.7025 1.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4610 -67.6353 -80.2560 -2.1155 6.5751 5.0501

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