GENERAL INFO

Title: 000083555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3
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: -616.710383371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2121 0.3290 -2.4094 3.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3380 -73.8813 -81.2323 9.1098 -2.6750 2.0050

JOB |

Energies

Energy Value Units
SCF Done: -616.710387961 Eh
Zero-point correction 0.263307 Eh
Thermal correction to Energy 0.279602 Eh
Thermal correction to Enthalpy 0.280546 Eh
Thermal correction to Gibbs Free Energy 0.216232 Eh
Sum of electronic and zero-point Energies -616.447080 Eh
Sum of electronic and thermal Energies -616.430786 Eh
Sum of electronic and thermal Enthalpies -616.429842 Eh
Sum of electronic and thermal Free Energies -616.494156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1824 0.4949 2.4081 3.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7847 -74.3402 -80.9984 -9.3922 -2.4227 -2.6098

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