GENERAL INFO

Title: 000274442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.065596759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3163 -2.3218 2.2497 3.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0338 -67.6892 -61.8002 4.1971 0.0629 2.0809

JOB |

Energies

Energy Value Units
SCF Done: -463.065634321 Eh
Zero-point correction 0.202370 Eh
Thermal correction to Energy 0.214707 Eh
Thermal correction to Enthalpy 0.215651 Eh
Thermal correction to Gibbs Free Energy 0.165081 Eh
Sum of electronic and zero-point Energies -462.863264 Eh
Sum of electronic and thermal Energies -462.850928 Eh
Sum of electronic and thermal Enthalpies -462.849983 Eh
Sum of electronic and thermal Free Energies -462.900553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3174 2.0628 2.4885 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0634 -67.5244 -61.9389 4.0565 0.4800 -2.7457

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