GENERAL INFO

Title: 000252936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.282389557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8558 1.0348 -0.9847 2.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6683 -63.5115 -61.9762 -2.5125 -2.1856 -0.6680

JOB |

Energies

Energy Value Units
SCF Done: -464.282485819 Eh
Zero-point correction 0.228484 Eh
Thermal correction to Energy 0.239847 Eh
Thermal correction to Enthalpy 0.240791 Eh
Thermal correction to Gibbs Free Energy 0.192576 Eh
Sum of electronic and zero-point Energies -464.054002 Eh
Sum of electronic and thermal Energies -464.042639 Eh
Sum of electronic and thermal Enthalpies -464.041694 Eh
Sum of electronic and thermal Free Energies -464.089910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8871 1.1142 0.8250 2.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6660 -63.3663 -62.1042 2.1723 -2.5146 0.8668

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