GENERAL INFO

Title: 000154102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97893
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: -917.815748038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3186 -4.3135 3.9176 6.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1580 -118.0324 -115.6443 -8.7759 13.7353 -1.1611

JOB |

Energies

Energy Value Units
SCF Done: -917.815761937 Eh
Zero-point correction 0.258549 Eh
Thermal correction to Energy 0.276501 Eh
Thermal correction to Enthalpy 0.277445 Eh
Thermal correction to Gibbs Free Energy 0.211356 Eh
Sum of electronic and zero-point Energies -917.557213 Eh
Sum of electronic and thermal Energies -917.539261 Eh
Sum of electronic and thermal Enthalpies -917.538317 Eh
Sum of electronic and thermal Free Energies -917.604406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8392 -5.4535 1.2364 6.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8559 -111.8977 -118.3491 16.2233 -0.5549 -0.4668

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