GENERAL INFO

Title: 000281962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O3
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: -615.548074910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8097 -2.1380 -1.2809 3.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4862 -80.0897 -78.1526 -7.0516 1.4618 -5.1086

JOB |

Energies

Energy Value Units
SCF Done: -615.548058121 Eh
Zero-point correction 0.246421 Eh
Thermal correction to Energy 0.258413 Eh
Thermal correction to Enthalpy 0.259357 Eh
Thermal correction to Gibbs Free Energy 0.207811 Eh
Sum of electronic and zero-point Energies -615.301637 Eh
Sum of electronic and thermal Energies -615.289645 Eh
Sum of electronic and thermal Enthalpies -615.288701 Eh
Sum of electronic and thermal Free Energies -615.340247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6393 -2.5366 0.6031 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2711 -82.8713 -76.8296 5.8203 3.1025 3.1547

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