GENERAL INFO

Title: 000181307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106214
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: -463.089762270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7536 1.3518 0.5284 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8570 -67.8435 -59.7836 4.6141 1.0511 -1.2644

JOB |

Energies

Energy Value Units
SCF Done: -463.089762575 Eh
Zero-point correction 0.203443 Eh
Thermal correction to Energy 0.215839 Eh
Thermal correction to Enthalpy 0.216783 Eh
Thermal correction to Gibbs Free Energy 0.162659 Eh
Sum of electronic and zero-point Energies -462.886319 Eh
Sum of electronic and thermal Energies -462.873923 Eh
Sum of electronic and thermal Enthalpies -462.872979 Eh
Sum of electronic and thermal Free Energies -462.927103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7493 1.3427 0.5569 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9051 -67.8383 -59.8493 4.6637 1.1126 -1.4452

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