GENERAL INFO

Title: 000246698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.876410278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -0.0562 1.5856 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8197 -111.0017 -104.8746 0.5117 0.0638 -0.1798

JOB |

Energies

Energy Value Units
SCF Done: -917.876424769 Eh
Zero-point correction 0.258488 Eh
Thermal correction to Energy 0.277617 Eh
Thermal correction to Enthalpy 0.278561 Eh
Thermal correction to Gibbs Free Energy 0.207802 Eh
Sum of electronic and zero-point Energies -917.617937 Eh
Sum of electronic and thermal Energies -917.598808 Eh
Sum of electronic and thermal Enthalpies -917.597864 Eh
Sum of electronic and thermal Free Energies -917.668623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -1.5867 0.0016 1.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8007 -104.5266 -111.0255 0.0954 0.1349 -0.0109

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