GENERAL INFO

Title: 000083056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 5
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: -803.867371149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6365 -1.5631 0.1814 3.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9839 -104.1171 -92.3600 -28.5122 1.5439 0.2909

JOB |

Energies

Energy Value Units
SCF Done: -803.867372135 Eh
Zero-point correction 0.253870 Eh
Thermal correction to Energy 0.272822 Eh
Thermal correction to Enthalpy 0.273766 Eh
Thermal correction to Gibbs Free Energy 0.200488 Eh
Sum of electronic and zero-point Energies -803.613502 Eh
Sum of electronic and thermal Energies -803.594550 Eh
Sum of electronic and thermal Enthalpies -803.593606 Eh
Sum of electronic and thermal Free Energies -803.666884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6437 1.5524 0.1215 3.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5985 -103.8283 -92.3826 -28.3627 -0.5822 0.0155

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