GENERAL INFO

Title: 000161271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 6
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: -1145.40106635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1361 -4.1787 0.0147 5.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6266 -138.5072 -140.7061 -4.5142 2.2123 -4.6746

JOB |

Energies

Energy Value Units
SCF Done: -1145.40108352 Eh
Zero-point correction 0.300783 Eh
Thermal correction to Energy 0.322946 Eh
Thermal correction to Enthalpy 0.323890 Eh
Thermal correction to Gibbs Free Energy 0.248238 Eh
Sum of electronic and zero-point Energies -1145.100300 Eh
Sum of electronic and thermal Energies -1145.078138 Eh
Sum of electronic and thermal Enthalpies -1145.077194 Eh
Sum of electronic and thermal Free Energies -1145.152845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0713 4.2195 0.4389 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4358 -138.3834 -141.6600 4.9549 -1.4334 -4.4338

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