GENERAL INFO

Title: 000249506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.886521724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0321 -0.3859 -2.0682 2.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3109 -89.6007 -85.0499 9.0322 4.3562 -3.2031

JOB |

Energies

Energy Value Units
SCF Done: -691.886509565 Eh
Zero-point correction 0.272138 Eh
Thermal correction to Energy 0.287443 Eh
Thermal correction to Enthalpy 0.288387 Eh
Thermal correction to Gibbs Free Energy 0.228633 Eh
Sum of electronic and zero-point Energies -691.614371 Eh
Sum of electronic and thermal Energies -691.599067 Eh
Sum of electronic and thermal Enthalpies -691.598122 Eh
Sum of electronic and thermal Free Energies -691.657877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 -1.3608 -1.5989 2.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4043 -89.7605 -83.3232 9.8117 -1.2522 1.0620

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