GENERAL INFO

Title: 000138568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71996
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: -463.095976329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0034 0.8498 -1.2207 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3352 -56.3376 -64.9946 5.2344 -3.4895 1.7373

JOB |

Energies

Energy Value Units
SCF Done: -463.095926521 Eh
Zero-point correction 0.209392 Eh
Thermal correction to Energy 0.219150 Eh
Thermal correction to Enthalpy 0.220094 Eh
Thermal correction to Gibbs Free Energy 0.174910 Eh
Sum of electronic and zero-point Energies -462.886534 Eh
Sum of electronic and thermal Energies -462.876777 Eh
Sum of electronic and thermal Enthalpies -462.875832 Eh
Sum of electronic and thermal Free Energies -462.921017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9896 1.9322 -1.2298 2.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7894 -64.1177 -65.0159 3.9940 -1.5792 3.6342

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