GENERAL INFO

Title: 000142390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76430
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: -387.934261937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6932 -1.5561 0.5949 4.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8840 -53.1112 -56.4689 -4.4504 1.4499 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -387.934264605 Eh
Zero-point correction 0.198953 Eh
Thermal correction to Energy 0.210668 Eh
Thermal correction to Enthalpy 0.211612 Eh
Thermal correction to Gibbs Free Energy 0.160291 Eh
Sum of electronic and zero-point Energies -387.735312 Eh
Sum of electronic and thermal Energies -387.723597 Eh
Sum of electronic and thermal Enthalpies -387.722652 Eh
Sum of electronic and thermal Free Energies -387.773974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6931 -1.5365 0.6446 4.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6073 -53.0997 -56.4753 -4.5489 1.6323 -0.0403

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