GENERAL INFO

Title: 000251287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O4
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: -729.946845954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1915 -0.9591 -2.4114 2.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4857 -86.5678 -90.9911 -6.1332 1.2495 2.1518

JOB |

Energies

Energy Value Units
SCF Done: -729.946814519 Eh
Zero-point correction 0.272870 Eh
Thermal correction to Energy 0.291264 Eh
Thermal correction to Enthalpy 0.292208 Eh
Thermal correction to Gibbs Free Energy 0.223610 Eh
Sum of electronic and zero-point Energies -729.673944 Eh
Sum of electronic and thermal Energies -729.655550 Eh
Sum of electronic and thermal Enthalpies -729.654606 Eh
Sum of electronic and thermal Free Energies -729.723204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7202 0.0638 -2.2786 2.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3950 -84.5918 -89.7298 -6.3540 -0.3670 4.3379

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