GENERAL INFO

Title: 000125514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -688.297955956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 -1.6739 0.4589 1.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2398 -85.5020 -78.7761 -4.5478 14.0943 -0.3824

JOB |

Energies

Energy Value Units
SCF Done: -688.297946601 Eh
Zero-point correction 0.203759 Eh
Thermal correction to Energy 0.216749 Eh
Thermal correction to Enthalpy 0.217693 Eh
Thermal correction to Gibbs Free Energy 0.162282 Eh
Sum of electronic and zero-point Energies -688.094188 Eh
Sum of electronic and thermal Energies -688.081197 Eh
Sum of electronic and thermal Enthalpies -688.080253 Eh
Sum of electronic and thermal Free Energies -688.135664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7959 0.4183 -1.6562 1.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5564 -80.0765 -82.2260 -9.9983 -10.3252 3.4609

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