GENERAL INFO

Title: 000013099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10274
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: -917.858606524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.9635 0.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0678 -111.9037 -118.3563 -25.3200 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -917.858614765 Eh
Zero-point correction 0.260380 Eh
Thermal correction to Energy 0.278978 Eh
Thermal correction to Enthalpy 0.279922 Eh
Thermal correction to Gibbs Free Energy 0.211753 Eh
Sum of electronic and zero-point Energies -917.598235 Eh
Sum of electronic and thermal Energies -917.579637 Eh
Sum of electronic and thermal Enthalpies -917.578692 Eh
Sum of electronic and thermal Free Energies -917.646862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.9636 0.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2911 -112.6801 -118.3787 25.1257 -0.0004 -0.0005

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