GENERAL INFO

Title: 000074741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 1
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: -387.923293425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2759 0.0520 0.9287 2.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7851 -57.4574 -54.4596 -0.0328 -3.2867 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -387.923291245 Eh
Zero-point correction 0.202101 Eh
Thermal correction to Energy 0.211579 Eh
Thermal correction to Enthalpy 0.212523 Eh
Thermal correction to Gibbs Free Energy 0.168289 Eh
Sum of electronic and zero-point Energies -387.721190 Eh
Sum of electronic and thermal Energies -387.711712 Eh
Sum of electronic and thermal Enthalpies -387.710768 Eh
Sum of electronic and thermal Free Energies -387.755002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2779 0.0464 -0.9241 2.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9958 -57.4557 -54.3927 0.0127 -3.2546 0.1337

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