GENERAL INFO

Title: 000029022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22662
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: -463.088830627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7292 1.3955 0.0401 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3793 -67.7435 -59.6392 4.6791 -0.1506 -1.4444

JOB |

Energies

Energy Value Units
SCF Done: -463.088827734 Eh
Zero-point correction 0.203944 Eh
Thermal correction to Energy 0.216301 Eh
Thermal correction to Enthalpy 0.217245 Eh
Thermal correction to Gibbs Free Energy 0.163042 Eh
Sum of electronic and zero-point Energies -462.884884 Eh
Sum of electronic and thermal Energies -462.872527 Eh
Sum of electronic and thermal Enthalpies -462.871583 Eh
Sum of electronic and thermal Free Energies -462.925785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7264 -1.3972 -0.0306 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4371 -67.8125 -59.6240 -4.7421 0.1747 -1.3773

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