GENERAL INFO

Title: 000185663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110962
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: -463.091994874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.8435 -0.0244 1.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4951 -63.2721 -68.9369 -0.1548 -12.1867 -0.0668

JOB |

Energies

Energy Value Units
SCF Done: -463.091994420 Eh
Zero-point correction 0.202592 Eh
Thermal correction to Energy 0.215057 Eh
Thermal correction to Enthalpy 0.216001 Eh
Thermal correction to Gibbs Free Energy 0.163941 Eh
Sum of electronic and zero-point Energies -462.889402 Eh
Sum of electronic and thermal Energies -462.876937 Eh
Sum of electronic and thermal Enthalpies -462.875993 Eh
Sum of electronic and thermal Free Energies -462.928053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0007 1.8438 1.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9962 -69.4365 -61.6088 11.9409 0.0007 -0.0044

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