GENERAL INFO

Title: 000249482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.533741849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1757 2.7416 0.3876 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9468 -74.0222 -68.8547 4.4267 -1.6649 0.9823

JOB |

Energies

Energy Value Units
SCF Done: -503.533652038 Eh
Zero-point correction 0.258128 Eh
Thermal correction to Energy 0.270636 Eh
Thermal correction to Enthalpy 0.271580 Eh
Thermal correction to Gibbs Free Energy 0.218833 Eh
Sum of electronic and zero-point Energies -503.275524 Eh
Sum of electronic and thermal Energies -503.263016 Eh
Sum of electronic and thermal Enthalpies -503.262072 Eh
Sum of electronic and thermal Free Energies -503.314819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0501 -2.8051 0.2783 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6987 -74.5580 -68.9483 4.1262 1.7355 -1.3187

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