GENERAL INFO

Title: 000136929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69184
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: -387.953534378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9579 2.5908 1.0001 3.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2380 -61.5099 -55.0756 4.5334 1.2949 -2.0207

JOB |

Energies

Energy Value Units
SCF Done: -387.953556919 Eh
Zero-point correction 0.202709 Eh
Thermal correction to Energy 0.212248 Eh
Thermal correction to Enthalpy 0.213192 Eh
Thermal correction to Gibbs Free Energy 0.168957 Eh
Sum of electronic and zero-point Energies -387.750848 Eh
Sum of electronic and thermal Energies -387.741309 Eh
Sum of electronic and thermal Enthalpies -387.740365 Eh
Sum of electronic and thermal Free Energies -387.784600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8025 -2.7474 0.8646 3.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6803 -62.4645 -54.8867 4.2847 -0.9793 1.7859

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