GENERAL INFO

Title: 000149782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82914
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: -991.790551560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2533 -1.6450 0.4347 4.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9263 -123.7853 -123.2465 -2.7035 2.9285 -0.7734

JOB |

Energies

Energy Value Units
SCF Done: -991.790554661 Eh
Zero-point correction 0.243301 Eh
Thermal correction to Energy 0.261066 Eh
Thermal correction to Enthalpy 0.262011 Eh
Thermal correction to Gibbs Free Energy 0.197252 Eh
Sum of electronic and zero-point Energies -991.547254 Eh
Sum of electronic and thermal Energies -991.529488 Eh
Sum of electronic and thermal Enthalpies -991.528544 Eh
Sum of electronic and thermal Free Energies -991.593303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1856 1.8496 0.2130 4.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7896 -123.2165 -123.4566 -4.7272 -2.3002 0.9227

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