GENERAL INFO

Title: 000111048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.203699783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1664 -0.4329 -2.8475 2.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7110 -61.6711 -66.6688 0.9687 3.5684 0.2468

JOB |

Energies

Energy Value Units
SCF Done: -427.203754314 Eh
Zero-point correction 0.230834 Eh
Thermal correction to Energy 0.241708 Eh
Thermal correction to Enthalpy 0.242652 Eh
Thermal correction to Gibbs Free Energy 0.194763 Eh
Sum of electronic and zero-point Energies -426.972920 Eh
Sum of electronic and thermal Energies -426.962047 Eh
Sum of electronic and thermal Enthalpies -426.961102 Eh
Sum of electronic and thermal Free Energies -427.008992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 -0.6683 -2.7961 2.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4569 -61.8316 -66.6456 1.0235 3.3766 -0.3807

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