GENERAL INFO

Title: 000113945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 4
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: -728.714294807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2645 -0.3712 -0.4633 4.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4624 -82.8683 -91.4625 7.1030 3.7836 3.4077

JOB |

Energies

Energy Value Units
SCF Done: -728.714325945 Eh
Zero-point correction 0.253578 Eh
Thermal correction to Energy 0.269578 Eh
Thermal correction to Enthalpy 0.270522 Eh
Thermal correction to Gibbs Free Energy 0.208787 Eh
Sum of electronic and zero-point Energies -728.460748 Eh
Sum of electronic and thermal Energies -728.444748 Eh
Sum of electronic and thermal Enthalpies -728.443803 Eh
Sum of electronic and thermal Free Energies -728.505539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2769 -0.4833 -0.1190 4.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1674 -81.6433 -92.8522 8.4108 1.5755 -0.1244

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