GENERAL INFO

Title: 000143863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77622
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: -463.081815491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7750 1.5523 0.8194 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7755 -64.8573 -61.3121 -1.3800 -1.0779 -2.2136

JOB |

Energies

Energy Value Units
SCF Done: -463.081819992 Eh
Zero-point correction 0.203392 Eh
Thermal correction to Energy 0.216059 Eh
Thermal correction to Enthalpy 0.217003 Eh
Thermal correction to Gibbs Free Energy 0.162471 Eh
Sum of electronic and zero-point Energies -462.878428 Eh
Sum of electronic and thermal Energies -462.865761 Eh
Sum of electronic and thermal Enthalpies -462.864817 Eh
Sum of electronic and thermal Free Energies -462.919349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7680 -1.7261 -0.3353 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8997 -65.4114 -60.5767 -1.7963 -0.0292 -1.3339

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