GENERAL INFO

Title: 000020489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -991.778205169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2933 5.3656 1.0873 7.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1870 -124.2081 -124.1244 -10.6980 -1.7330 -0.9804

JOB |

Energies

Energy Value Units
SCF Done: -991.778227663 Eh
Zero-point correction 0.242168 Eh
Thermal correction to Energy 0.260041 Eh
Thermal correction to Enthalpy 0.260986 Eh
Thermal correction to Gibbs Free Energy 0.195551 Eh
Sum of electronic and zero-point Energies -991.536060 Eh
Sum of electronic and thermal Energies -991.518186 Eh
Sum of electronic and thermal Enthalpies -991.517242 Eh
Sum of electronic and thermal Free Energies -991.582676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3551 -5.3651 0.7253 7.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9201 -123.6679 -124.1063 -10.0140 1.1968 1.3937

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