GENERAL INFO

Title: 000069502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41668
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: -917.806090208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3625 2.1362 1.2813 6.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3038 -118.2951 -116.7041 -8.8501 -0.2866 -0.9165

JOB |

Energies

Energy Value Units
SCF Done: -917.806071892 Eh
Zero-point correction 0.259053 Eh
Thermal correction to Energy 0.277065 Eh
Thermal correction to Enthalpy 0.278009 Eh
Thermal correction to Gibbs Free Energy 0.212495 Eh
Sum of electronic and zero-point Energies -917.547019 Eh
Sum of electronic and thermal Energies -917.529007 Eh
Sum of electronic and thermal Enthalpies -917.528063 Eh
Sum of electronic and thermal Free Energies -917.593577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6734 -3.6394 -1.1202 6.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3332 -122.5497 -116.6028 8.4849 -0.2459 -0.6599

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