GENERAL INFO

Title: 000235731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O5
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: -991.765211771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2594 2.5466 1.2713 4.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7530 -123.5494 -125.1867 -0.6822 1.6519 0.8182

JOB |

Energies

Energy Value Units
SCF Done: -991.765246397 Eh
Zero-point correction 0.241553 Eh
Thermal correction to Energy 0.258268 Eh
Thermal correction to Enthalpy 0.259212 Eh
Thermal correction to Gibbs Free Energy 0.195555 Eh
Sum of electronic and zero-point Energies -991.523694 Eh
Sum of electronic and thermal Energies -991.506979 Eh
Sum of electronic and thermal Enthalpies -991.506035 Eh
Sum of electronic and thermal Free Energies -991.569691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3628 -2.7241 -0.0123 4.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5840 -123.2438 -125.6153 1.1650 -0.1192 -0.0323

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