GENERAL INFO

Title: 000239900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153613
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: -729.970107777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3834 0.0017 1.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3909 -86.9788 -100.6130 -0.0324 -13.7316 -0.0561

JOB |

Energies

Energy Value Units
SCF Done: -729.970036794 Eh
Zero-point correction 0.274791 Eh
Thermal correction to Energy 0.289583 Eh
Thermal correction to Enthalpy 0.290527 Eh
Thermal correction to Gibbs Free Energy 0.230767 Eh
Sum of electronic and zero-point Energies -729.695246 Eh
Sum of electronic and thermal Energies -729.680454 Eh
Sum of electronic and thermal Enthalpies -729.679510 Eh
Sum of electronic and thermal Free Energies -729.739270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.3830 0.0048 1.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1265 -86.9455 -96.8780 -0.0762 15.9339 0.0731

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