GENERAL INFO

Title: 000086852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57308
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: -463.103533244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7007 -4.4371 -0.5228 5.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0310 -65.0185 -59.3033 11.0066 1.3588 -0.2659

JOB |

Energies

Energy Value Units
SCF Done: -463.103537401 Eh
Zero-point correction 0.207116 Eh
Thermal correction to Energy 0.218067 Eh
Thermal correction to Enthalpy 0.219011 Eh
Thermal correction to Gibbs Free Energy 0.169593 Eh
Sum of electronic and zero-point Energies -462.896421 Eh
Sum of electronic and thermal Energies -462.885471 Eh
Sum of electronic and thermal Enthalpies -462.884527 Eh
Sum of electronic and thermal Free Energies -462.933945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6198 -4.4830 0.5430 5.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2331 -65.7310 -59.3126 -11.6928 1.4797 0.3610

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