GENERAL INFO

Title: 000137451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71007
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: -688.273640894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9214 3.0658 -1.8247 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4249 -74.7617 -84.4697 -4.4486 -3.7674 4.4792

JOB |

Energies

Energy Value Units
SCF Done: -688.273636221 Eh
Zero-point correction 0.202184 Eh
Thermal correction to Energy 0.216780 Eh
Thermal correction to Enthalpy 0.217724 Eh
Thermal correction to Gibbs Free Energy 0.160354 Eh
Sum of electronic and zero-point Energies -688.071453 Eh
Sum of electronic and thermal Energies -688.056856 Eh
Sum of electronic and thermal Enthalpies -688.055912 Eh
Sum of electronic and thermal Free Energies -688.113282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9608 -3.0380 1.8507 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7536 -75.0444 -85.1421 4.2081 3.1566 4.4745

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