GENERAL INFO

Title: 000143864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.087534451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7655 -1.6008 -0.2667 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9709 -65.3861 -60.4720 1.7627 0.2579 -1.0740

JOB |

Energies

Energy Value Units
SCF Done: -463.087509461 Eh
Zero-point correction 0.202757 Eh
Thermal correction to Energy 0.215410 Eh
Thermal correction to Enthalpy 0.216354 Eh
Thermal correction to Gibbs Free Energy 0.162187 Eh
Sum of electronic and zero-point Energies -462.884752 Eh
Sum of electronic and thermal Energies -462.872099 Eh
Sum of electronic and thermal Enthalpies -462.871155 Eh
Sum of electronic and thermal Free Energies -462.925323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7061 1.3601 0.9333 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9682 -63.3957 -62.2496 -0.7813 -1.0742 -2.5361

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