GENERAL INFO

Title: 000010212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7780
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: -917.787048341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8003 -1.7947 -0.6260 4.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6478 -116.4501 -118.7520 5.0920 -0.3188 1.0903

JOB |

Energies

Energy Value Units
SCF Done: -917.787030535 Eh
Zero-point correction 0.258619 Eh
Thermal correction to Energy 0.276771 Eh
Thermal correction to Enthalpy 0.277715 Eh
Thermal correction to Gibbs Free Energy 0.208499 Eh
Sum of electronic and zero-point Energies -917.528412 Eh
Sum of electronic and thermal Energies -917.510260 Eh
Sum of electronic and thermal Enthalpies -917.509316 Eh
Sum of electronic and thermal Free Energies -917.578531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9275 -1.3578 0.8866 4.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5113 -115.8058 -118.7026 -7.5693 0.2846 -1.0256

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