GENERAL INFO

Title: 000007021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -840.700007229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2694 2.0591 1.4687 4.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9432 -100.4297 -97.2751 -4.3689 1.5796 -0.6329

JOB |

Energies

Energy Value Units
SCF Done: -840.700028173 Eh
Zero-point correction 0.238350 Eh
Thermal correction to Energy 0.256622 Eh
Thermal correction to Enthalpy 0.257566 Eh
Thermal correction to Gibbs Free Energy 0.191035 Eh
Sum of electronic and zero-point Energies -840.461678 Eh
Sum of electronic and thermal Energies -840.443406 Eh
Sum of electronic and thermal Enthalpies -840.442462 Eh
Sum of electronic and thermal Free Energies -840.508993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4328 1.9139 -1.1455 4.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9309 -100.0271 -97.5641 4.6067 0.8422 0.3890

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