GENERAL INFO

Title: 000143865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77620
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: -463.077628101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2582 -1.6657 -0.2469 2.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7148 -67.8811 -58.9249 -1.8307 -0.1491 0.7290

JOB |

Energies

Energy Value Units
SCF Done: -463.077624052 Eh
Zero-point correction 0.203701 Eh
Thermal correction to Energy 0.216277 Eh
Thermal correction to Enthalpy 0.217222 Eh
Thermal correction to Gibbs Free Energy 0.162330 Eh
Sum of electronic and zero-point Energies -462.873923 Eh
Sum of electronic and thermal Energies -462.861347 Eh
Sum of electronic and thermal Enthalpies -462.860402 Eh
Sum of electronic and thermal Free Energies -462.915294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2566 -1.6779 -0.1549 2.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9873 -67.8159 -59.0238 -2.0131 -0.0707 1.2206

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