GENERAL INFO

Title: 000273839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170295
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: -427.191148969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0575 -0.4120 -1.8591 2.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8453 -62.2561 -66.0340 -1.1103 -5.9680 -0.8379

JOB |

Energies

Energy Value Units
SCF Done: -427.191155565 Eh
Zero-point correction 0.234358 Eh
Thermal correction to Energy 0.243748 Eh
Thermal correction to Enthalpy 0.244692 Eh
Thermal correction to Gibbs Free Energy 0.200660 Eh
Sum of electronic and zero-point Energies -426.956798 Eh
Sum of electronic and thermal Energies -426.947408 Eh
Sum of electronic and thermal Enthalpies -426.946464 Eh
Sum of electronic and thermal Free Energies -426.990496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1325 0.4804 1.7973 2.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3712 -62.3716 -65.2282 1.3488 5.9927 -1.0010

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