GENERAL INFO

Title: 000272735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.195258641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5334 -0.6105 -2.8131 3.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5861 -59.5599 -66.5298 -1.4502 -6.5676 -1.0843

JOB |

Energies

Energy Value Units
SCF Done: -427.195245664 Eh
Zero-point correction 0.231825 Eh
Thermal correction to Energy 0.242182 Eh
Thermal correction to Enthalpy 0.243126 Eh
Thermal correction to Gibbs Free Energy 0.196728 Eh
Sum of electronic and zero-point Energies -426.963420 Eh
Sum of electronic and thermal Energies -426.953064 Eh
Sum of electronic and thermal Enthalpies -426.952119 Eh
Sum of electronic and thermal Free Energies -426.998518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4504 0.5956 -2.8600 3.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4012 -59.5465 -66.9942 -1.4191 6.7792 1.0930

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