GENERAL INFO

Title: 000076345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48849
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: -463.078773825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9145 1.6193 -0.0038 1.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0338 -64.9377 -61.9023 6.5128 0.0146 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -463.078773999 Eh
Zero-point correction 0.204229 Eh
Thermal correction to Energy 0.216547 Eh
Thermal correction to Enthalpy 0.217491 Eh
Thermal correction to Gibbs Free Energy 0.164329 Eh
Sum of electronic and zero-point Energies -462.874545 Eh
Sum of electronic and thermal Energies -462.862227 Eh
Sum of electronic and thermal Enthalpies -462.861283 Eh
Sum of electronic and thermal Free Energies -462.914445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 -1.6242 0.0006 1.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2466 -65.0123 -61.9024 -6.7031 -0.0083 0.0034

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