GENERAL INFO

Title: 000227184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143403
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: -616.741293414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8514 3.0552 0.7934 4.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8901 -84.1920 -77.6476 6.3084 5.6563 -2.9683

JOB |

Energies

Energy Value Units
SCF Done: -616.741294635 Eh
Zero-point correction 0.266477 Eh
Thermal correction to Energy 0.281730 Eh
Thermal correction to Enthalpy 0.282674 Eh
Thermal correction to Gibbs Free Energy 0.218082 Eh
Sum of electronic and zero-point Energies -616.474818 Eh
Sum of electronic and thermal Energies -616.459565 Eh
Sum of electronic and thermal Enthalpies -616.458620 Eh
Sum of electronic and thermal Free Energies -616.523213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8329 -3.0768 0.7759 4.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8179 -84.3949 -77.6265 6.3479 -5.5227 2.9385

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