GENERAL INFO

Title: 000076451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
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: -463.077221229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 1.4729 0.2748 1.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0303 -65.5666 -62.2278 0.8213 0.3383 -0.6239

JOB |

Energies

Energy Value Units
SCF Done: -463.077183529 Eh
Zero-point correction 0.203129 Eh
Thermal correction to Energy 0.214757 Eh
Thermal correction to Enthalpy 0.215701 Eh
Thermal correction to Gibbs Free Energy 0.164493 Eh
Sum of electronic and zero-point Energies -462.874054 Eh
Sum of electronic and thermal Energies -462.862427 Eh
Sum of electronic and thermal Enthalpies -462.861483 Eh
Sum of electronic and thermal Free Energies -462.912691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5611 -1.4968 0.0156 1.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1872 -65.6103 -62.1177 -1.0946 -0.1180 0.0063

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