GENERAL INFO

Title: 000098144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62112
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: -463.066925163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0930 -1.5156 1.1212 1.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5598 -62.6205 -57.5439 0.6885 -3.4433 -2.7115

JOB |

Energies

Energy Value Units
SCF Done: -463.066956549 Eh
Zero-point correction 0.205420 Eh
Thermal correction to Energy 0.216600 Eh
Thermal correction to Enthalpy 0.217544 Eh
Thermal correction to Gibbs Free Energy 0.169458 Eh
Sum of electronic and zero-point Energies -462.861536 Eh
Sum of electronic and thermal Energies -462.850357 Eh
Sum of electronic and thermal Enthalpies -462.849413 Eh
Sum of electronic and thermal Free Energies -462.897499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1333 -1.6132 -0.9711 1.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6854 -62.1775 -57.9951 -0.9503 -3.2622 3.1643

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