GENERAL INFO

Title: 000020474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 1
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: -387.953469438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7677 3.1029 1.0345 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2545 -64.0994 -54.8161 -0.2089 -0.3108 -2.4499

JOB |

Energies

Energy Value Units
SCF Done: -387.953456614 Eh
Zero-point correction 0.203286 Eh
Thermal correction to Energy 0.212830 Eh
Thermal correction to Enthalpy 0.213774 Eh
Thermal correction to Gibbs Free Energy 0.168504 Eh
Sum of electronic and zero-point Energies -387.750171 Eh
Sum of electronic and thermal Energies -387.740627 Eh
Sum of electronic and thermal Enthalpies -387.739683 Eh
Sum of electronic and thermal Free Energies -387.784952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7966 -3.0977 1.0281 3.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1902 -64.4954 -54.7554 -0.1790 0.3505 2.4222

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