GENERAL INFO

Title: 000002545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182
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: -688.307558484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8728 -0.0017 -4.2269 7.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8686 -88.3492 -82.2322 -0.0010 -3.5149 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -688.307585325 Eh
Zero-point correction 0.205138 Eh
Thermal correction to Energy 0.217295 Eh
Thermal correction to Enthalpy 0.218239 Eh
Thermal correction to Gibbs Free Energy 0.167684 Eh
Sum of electronic and zero-point Energies -688.102448 Eh
Sum of electronic and thermal Energies -688.090290 Eh
Sum of electronic and thermal Enthalpies -688.089346 Eh
Sum of electronic and thermal Free Energies -688.139901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9885 -0.0002 4.0610 7.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6174 -88.3491 -82.3625 -0.0001 -3.7784 0.0005

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