GENERAL INFO

Title: 000092325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.298330918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4360 1.1882 3.2568 3.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7700 -88.3943 -88.1059 -12.0490 -3.3225 -5.4764

JOB |

Energies

Energy Value Units
SCF Done: -726.298351773 Eh
Zero-point correction 0.207629 Eh
Thermal correction to Energy 0.222550 Eh
Thermal correction to Enthalpy 0.223494 Eh
Thermal correction to Gibbs Free Energy 0.163805 Eh
Sum of electronic and zero-point Energies -726.090723 Eh
Sum of electronic and thermal Energies -726.075802 Eh
Sum of electronic and thermal Enthalpies -726.074857 Eh
Sum of electronic and thermal Free Energies -726.134546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3759 -2.4729 -2.4642 3.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9884 -82.9556 -93.0227 2.2744 -11.5267 -2.7601

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