GENERAL INFO

Title: 000252938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158720
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: -503.533826290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1501 0.5319 0.6701 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0743 -70.8605 -68.3628 -0.2024 2.2987 0.7733

JOB |

Energies

Energy Value Units
SCF Done: -503.533893645 Eh
Zero-point correction 0.255737 Eh
Thermal correction to Energy 0.268624 Eh
Thermal correction to Enthalpy 0.269568 Eh
Thermal correction to Gibbs Free Energy 0.218165 Eh
Sum of electronic and zero-point Energies -503.278157 Eh
Sum of electronic and thermal Energies -503.265270 Eh
Sum of electronic and thermal Enthalpies -503.264326 Eh
Sum of electronic and thermal Free Energies -503.315729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2008 -0.4192 0.5797 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2374 -70.7377 -68.3505 0.2941 -2.3412 -1.0811

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