GENERAL INFO

Title: 000002535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.971368133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6747 -8.9531 -2.7598 9.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4742 -113.6687 -126.7292 -1.8114 -0.4801 4.3529

JOB |

Energies

Energy Value Units
SCF Done: -992.971334860 Eh
Zero-point correction 0.262626 Eh
Thermal correction to Energy 0.281732 Eh
Thermal correction to Enthalpy 0.282677 Eh
Thermal correction to Gibbs Free Energy 0.213981 Eh
Sum of electronic and zero-point Energies -992.708709 Eh
Sum of electronic and thermal Energies -992.689602 Eh
Sum of electronic and thermal Enthalpies -992.688658 Eh
Sum of electronic and thermal Free Energies -992.757354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9811 -9.2758 0.0138 9.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3414 -111.7179 -128.0459 1.8854 -0.0462 -0.0253

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