GENERAL INFO

Title: 000021595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14229
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: -541.615198279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6564 0.1558 1.4940 1.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7699 -72.6646 -79.0570 -1.6138 -0.5530 -0.7771

JOB |

Energies

Energy Value Units
SCF Done: -541.615106868 Eh
Zero-point correction 0.263517 Eh
Thermal correction to Energy 0.275863 Eh
Thermal correction to Enthalpy 0.276807 Eh
Thermal correction to Gibbs Free Energy 0.224447 Eh
Sum of electronic and zero-point Energies -541.351590 Eh
Sum of electronic and thermal Energies -541.339244 Eh
Sum of electronic and thermal Enthalpies -541.338300 Eh
Sum of electronic and thermal Free Energies -541.390660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7045 -0.7832 -1.2560 1.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7628 -74.1531 -77.7282 1.1240 -0.8843 -2.8593

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