GENERAL INFO

Title: 000271970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O3
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: -616.728160506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9980 1.5607 -1.7756 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6409 -77.4920 -81.7973 -0.7040 -2.9855 0.7282

JOB |

Energies

Energy Value Units
SCF Done: -616.728190002 Eh
Zero-point correction 0.262006 Eh
Thermal correction to Energy 0.278432 Eh
Thermal correction to Enthalpy 0.279376 Eh
Thermal correction to Gibbs Free Energy 0.218432 Eh
Sum of electronic and zero-point Energies -616.466184 Eh
Sum of electronic and thermal Energies -616.449758 Eh
Sum of electronic and thermal Enthalpies -616.448814 Eh
Sum of electronic and thermal Free Energies -616.509758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7848 -1.3583 -2.1330 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4078 -77.7214 -82.3064 -0.4218 2.3572 0.8164

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