GENERAL INFO

Title: 000273542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O5
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: -839.540465548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1012 -2.8909 3.0325 5.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0971 -87.0782 -102.4491 -10.6857 16.6600 1.1484

JOB |

Energies

Energy Value Units
SCF Done: -839.540455484 Eh
Zero-point correction 0.220419 Eh
Thermal correction to Energy 0.235444 Eh
Thermal correction to Enthalpy 0.236388 Eh
Thermal correction to Gibbs Free Energy 0.177963 Eh
Sum of electronic and zero-point Energies -839.320037 Eh
Sum of electronic and thermal Energies -839.305012 Eh
Sum of electronic and thermal Enthalpies -839.304067 Eh
Sum of electronic and thermal Free Energies -839.362492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0031 3.0154 -3.0420 5.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3796 -87.4825 -103.0738 11.3503 -16.3916 2.0069

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