GENERAL INFO

Title: 000137010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69151
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: -387.936178408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4882 -2.1657 0.0756 3.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3293 -57.0666 -56.2482 -5.2549 -0.0310 -0.0359

JOB |

Energies

Energy Value Units
SCF Done: -387.936176742 Eh
Zero-point correction 0.198978 Eh
Thermal correction to Energy 0.210456 Eh
Thermal correction to Enthalpy 0.211400 Eh
Thermal correction to Gibbs Free Energy 0.161322 Eh
Sum of electronic and zero-point Energies -387.737199 Eh
Sum of electronic and thermal Energies -387.725720 Eh
Sum of electronic and thermal Enthalpies -387.724776 Eh
Sum of electronic and thermal Free Energies -387.774854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4801 -2.1763 -0.0055 3.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2777 -57.2545 -56.2531 5.3192 0.0093 -0.0050

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