GENERAL INFO

Title: 000158585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97003
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: -387.886439223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 1.1461 -0.8121 1.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7063 -59.7086 -53.2824 -1.2006 3.3815 0.3220

JOB |

Energies

Energy Value Units
SCF Done: -387.886445215 Eh
Zero-point correction 0.198527 Eh
Thermal correction to Energy 0.210170 Eh
Thermal correction to Enthalpy 0.211114 Eh
Thermal correction to Gibbs Free Energy 0.159615 Eh
Sum of electronic and zero-point Energies -387.687918 Eh
Sum of electronic and thermal Energies -387.676275 Eh
Sum of electronic and thermal Enthalpies -387.675331 Eh
Sum of electronic and thermal Free Energies -387.726830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0156 -1.1068 0.8166 1.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6601 -59.5717 -53.4291 0.7130 -3.1821 0.4900

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