GENERAL INFO

Title: 000131070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 4
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: -917.817106526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5809 0.1138 -0.0130 3.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5346 -119.5989 -119.6092 -10.6352 1.5703 0.1895

JOB |

Energies

Energy Value Units
SCF Done: -917.817107490 Eh
Zero-point correction 0.259127 Eh
Thermal correction to Energy 0.277929 Eh
Thermal correction to Enthalpy 0.278873 Eh
Thermal correction to Gibbs Free Energy 0.209655 Eh
Sum of electronic and zero-point Energies -917.557980 Eh
Sum of electronic and thermal Energies -917.539178 Eh
Sum of electronic and thermal Enthalpies -917.538234 Eh
Sum of electronic and thermal Free Energies -917.607452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5796 -0.1411 0.0130 3.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7802 -119.7997 -119.5637 10.3099 0.2100 0.2150

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