GENERAL INFO

Title: 000252577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.324226893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8039 1.0695 2.0095 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1925 -93.6437 -87.7094 3.7175 -2.8659 -6.0612

JOB |

Energies

Energy Value Units
SCF Done: -726.324210368 Eh
Zero-point correction 0.206113 Eh
Thermal correction to Energy 0.221704 Eh
Thermal correction to Enthalpy 0.222648 Eh
Thermal correction to Gibbs Free Energy 0.161383 Eh
Sum of electronic and zero-point Energies -726.118097 Eh
Sum of electronic and thermal Energies -726.102506 Eh
Sum of electronic and thermal Enthalpies -726.101562 Eh
Sum of electronic and thermal Free Energies -726.162828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7911 -0.3149 -2.2649 2.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4821 -89.1361 -92.4119 -4.5249 0.9697 -6.2100

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