GENERAL INFO

Title: 000020713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13660
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: -387.923634036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9224 -2.8168 -0.5909 3.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7184 -61.5253 -54.5495 -5.8021 -1.2373 -0.4275

JOB |

Energies

Energy Value Units
SCF Done: -387.923642005 Eh
Zero-point correction 0.199608 Eh
Thermal correction to Energy 0.209989 Eh
Thermal correction to Enthalpy 0.210933 Eh
Thermal correction to Gibbs Free Energy 0.164634 Eh
Sum of electronic and zero-point Energies -387.724034 Eh
Sum of electronic and thermal Energies -387.713653 Eh
Sum of electronic and thermal Enthalpies -387.712709 Eh
Sum of electronic and thermal Free Energies -387.759008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7307 -2.9065 -0.3910 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0467 -62.4580 -54.5017 -5.7063 -0.8197 0.1028

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