GENERAL INFO

Title: 000220577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.650846298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 -0.3031 0.8148 4.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6479 -120.0703 -111.3661 -3.4844 12.3707 -2.7490

JOB |

Energies

Energy Value Units
SCF Done: -916.650875150 Eh
Zero-point correction 0.237902 Eh
Thermal correction to Energy 0.255245 Eh
Thermal correction to Enthalpy 0.256190 Eh
Thermal correction to Gibbs Free Energy 0.189650 Eh
Sum of electronic and zero-point Energies -916.412973 Eh
Sum of electronic and thermal Energies -916.395630 Eh
Sum of electronic and thermal Enthalpies -916.394685 Eh
Sum of electronic and thermal Free Energies -916.461225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2522 0.9081 0.0350 4.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0537 -110.2157 -120.8608 13.2771 0.0306 -0.0103

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