GENERAL INFO

Title: 000296920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O
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: -387.942477910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1040 0.6776 1.5616 1.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7992 -56.4365 -56.8329 -0.3900 -4.3871 -1.8758

JOB |

Energies

Energy Value Units
SCF Done: -387.942517014 Eh
Zero-point correction 0.204494 Eh
Thermal correction to Energy 0.212820 Eh
Thermal correction to Enthalpy 0.213764 Eh
Thermal correction to Gibbs Free Energy 0.172413 Eh
Sum of electronic and zero-point Energies -387.738023 Eh
Sum of electronic and thermal Energies -387.729697 Eh
Sum of electronic and thermal Enthalpies -387.728753 Eh
Sum of electronic and thermal Free Energies -387.770104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0984 0.7956 1.5049 1.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7758 -56.7602 -56.6008 -0.6831 -4.2852 -1.9471

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