GENERAL INFO

Title: 000227623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143042
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: -616.752244321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0876 0.0633 -3.0234 3.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1668 -85.1042 -77.0912 1.4993 -1.7936 0.1321

JOB |

Energies

Energy Value Units
SCF Done: -616.752179350 Eh
Zero-point correction 0.263634 Eh
Thermal correction to Energy 0.278827 Eh
Thermal correction to Enthalpy 0.279771 Eh
Thermal correction to Gibbs Free Energy 0.219922 Eh
Sum of electronic and zero-point Energies -616.488546 Eh
Sum of electronic and thermal Energies -616.473353 Eh
Sum of electronic and thermal Enthalpies -616.472408 Eh
Sum of electronic and thermal Free Energies -616.532257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5672 0.4174 2.9426 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5077 -84.7229 -79.9327 -1.3675 1.5269 1.4077

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