GENERAL INFO

Title: 000267750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O8
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: -1028.18753400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1654 1.2886 -4.3241 4.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2964 -115.7936 -114.1284 2.2627 6.0409 -2.5875

JOB |

Energies

Energy Value Units
SCF Done: -1028.18744049 Eh
Zero-point correction 0.245932 Eh
Thermal correction to Energy 0.266413 Eh
Thermal correction to Enthalpy 0.267357 Eh
Thermal correction to Gibbs Free Energy 0.190974 Eh
Sum of electronic and zero-point Energies -1027.941509 Eh
Sum of electronic and thermal Energies -1027.921028 Eh
Sum of electronic and thermal Enthalpies -1027.920084 Eh
Sum of electronic and thermal Free Energies -1027.996466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5999 1.6037 -4.1776 4.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6179 -114.3863 -115.3386 4.9022 5.0194 -2.2017

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