GENERAL INFO

Title: 000089863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.351793697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5638 1.3399 0.0631 1.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7004 -71.1973 -68.1136 -1.4165 -0.0157 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -502.351784550 Eh
Zero-point correction 0.229846 Eh
Thermal correction to Energy 0.243957 Eh
Thermal correction to Enthalpy 0.244901 Eh
Thermal correction to Gibbs Free Energy 0.189266 Eh
Sum of electronic and zero-point Energies -502.121938 Eh
Sum of electronic and thermal Energies -502.107828 Eh
Sum of electronic and thermal Enthalpies -502.106884 Eh
Sum of electronic and thermal Free Energies -502.162519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5675 1.3398 -0.0051 1.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6564 -71.1069 -68.1179 -1.4288 0.0162 0.0335

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