GENERAL INFO

Title: 000132594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 8
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: -1066.18268410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1550 -0.8768 1.5758 3.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7717 -113.3883 -117.3535 -15.7674 -5.8381 2.4106

JOB |

Energies

Energy Value Units
SCF Done: -1066.18267572 Eh
Zero-point correction 0.254135 Eh
Thermal correction to Energy 0.273419 Eh
Thermal correction to Enthalpy 0.274363 Eh
Thermal correction to Gibbs Free Energy 0.205345 Eh
Sum of electronic and zero-point Energies -1065.928540 Eh
Sum of electronic and thermal Energies -1065.909256 Eh
Sum of electronic and thermal Enthalpies -1065.908312 Eh
Sum of electronic and thermal Free Energies -1065.977331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1437 0.8506 1.6121 3.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4748 -113.6345 -117.6279 -15.8895 5.3462 -2.2164

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