GENERAL INFO

Title: 000098161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62098
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: -463.060246525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4899 -0.6741 -1.2143 1.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9213 -60.9333 -62.4501 0.7306 -3.4021 -0.3226

JOB |

Energies

Energy Value Units
SCF Done: -463.060246571 Eh
Zero-point correction 0.206095 Eh
Thermal correction to Energy 0.217064 Eh
Thermal correction to Enthalpy 0.218008 Eh
Thermal correction to Gibbs Free Energy 0.169235 Eh
Sum of electronic and zero-point Energies -462.854151 Eh
Sum of electronic and thermal Energies -462.843183 Eh
Sum of electronic and thermal Enthalpies -462.842239 Eh
Sum of electronic and thermal Free Energies -462.891012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5008 -0.7205 1.1828 1.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8618 -61.0135 -62.4325 -0.5483 -3.3833 0.3906

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