GENERAL INFO

Title: 000082058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52544
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: -917.819784174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0024 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1481 -125.7667 -100.8344 -0.9582 0.0138 0.4207

JOB |

Energies

Energy Value Units
SCF Done: -917.819785231 Eh
Zero-point correction 0.259612 Eh
Thermal correction to Energy 0.275154 Eh
Thermal correction to Enthalpy 0.276098 Eh
Thermal correction to Gibbs Free Energy 0.213641 Eh
Sum of electronic and zero-point Energies -917.560173 Eh
Sum of electronic and thermal Energies -917.544631 Eh
Sum of electronic and thermal Enthalpies -917.543687 Eh
Sum of electronic and thermal Free Energies -917.606145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0025 0.0000 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1461 -100.8273 -125.7758 -0.0010 0.9114 -0.0115

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