GENERAL INFO

Title: 000071043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46552
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: -917.802787628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 4.7792 0.0226 4.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0718 -117.7889 -108.6872 -0.1831 21.0287 -0.1077

JOB |

Energies

Energy Value Units
SCF Done: -917.802787463 Eh
Zero-point correction 0.259559 Eh
Thermal correction to Energy 0.277938 Eh
Thermal correction to Enthalpy 0.278882 Eh
Thermal correction to Gibbs Free Energy 0.211278 Eh
Sum of electronic and zero-point Energies -917.543228 Eh
Sum of electronic and thermal Energies -917.524849 Eh
Sum of electronic and thermal Enthalpies -917.523905 Eh
Sum of electronic and thermal Free Energies -917.591509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -0.0170 4.7794 4.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0059 -111.7558 -120.1908 -18.4065 -0.0476 0.0109

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