GENERAL INFO

Title: 000257914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O5
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: -992.964722683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2670 -4.3047 -1.4517 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7592 -107.3697 -124.4038 0.2823 -10.1568 1.7195

JOB |

Energies

Energy Value Units
SCF Done: -992.964679638 Eh
Zero-point correction 0.263236 Eh
Thermal correction to Energy 0.282850 Eh
Thermal correction to Enthalpy 0.283794 Eh
Thermal correction to Gibbs Free Energy 0.213699 Eh
Sum of electronic and zero-point Energies -992.701443 Eh
Sum of electronic and thermal Energies -992.681829 Eh
Sum of electronic and thermal Enthalpies -992.680885 Eh
Sum of electronic and thermal Free Energies -992.750980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7193 -4.8313 -0.7588 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2918 -107.0849 -123.3823 -0.3887 -10.6001 -0.0936

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