GENERAL INFO

Title: 000296934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189350
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: -427.188753446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 -1.3248 0.9899 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7363 -63.1326 -62.8733 -3.9605 4.0047 0.5726

JOB |

Energies

Energy Value Units
SCF Done: -427.188653136 Eh
Zero-point correction 0.234069 Eh
Thermal correction to Energy 0.243668 Eh
Thermal correction to Enthalpy 0.244612 Eh
Thermal correction to Gibbs Free Energy 0.199216 Eh
Sum of electronic and zero-point Energies -426.954584 Eh
Sum of electronic and thermal Energies -426.944985 Eh
Sum of electronic and thermal Enthalpies -426.944041 Eh
Sum of electronic and thermal Free Energies -426.989437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2042 1.4598 0.7838 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9731 -63.3250 -62.4871 -4.4634 -3.4753 -0.3726

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