GENERAL INFO

Title: 000080606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50530
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: -463.075644146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2944 1.3860 -0.5780 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7354 -66.8281 -58.9932 -0.0012 -0.4147 1.6288

JOB |

Energies

Energy Value Units
SCF Done: -463.075632394 Eh
Zero-point correction 0.203900 Eh
Thermal correction to Energy 0.215392 Eh
Thermal correction to Enthalpy 0.216337 Eh
Thermal correction to Gibbs Free Energy 0.165349 Eh
Sum of electronic and zero-point Energies -462.871732 Eh
Sum of electronic and thermal Energies -462.860240 Eh
Sum of electronic and thermal Enthalpies -462.859296 Eh
Sum of electronic and thermal Free Energies -462.910284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2615 -0.4006 -1.4536 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7162 -58.7896 -67.1589 -0.5258 0.4914 -0.8442

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