GENERAL INFO

Title: 000036089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24015
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: -541.573577093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3176 0.3911 -1.9219 3.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7309 -69.3024 -76.6757 1.9263 2.4612 -1.7864

JOB |

Energies

Energy Value Units
SCF Done: -541.573566400 Eh
Zero-point correction 0.260471 Eh
Thermal correction to Energy 0.274370 Eh
Thermal correction to Enthalpy 0.275315 Eh
Thermal correction to Gibbs Free Energy 0.221319 Eh
Sum of electronic and zero-point Energies -541.313096 Eh
Sum of electronic and thermal Energies -541.299196 Eh
Sum of electronic and thermal Enthalpies -541.298252 Eh
Sum of electronic and thermal Free Energies -541.352248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3120 0.4630 -1.9153 3.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1372 -69.2380 -76.7673 1.7033 2.6507 -1.5645

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