GENERAL INFO

Title: 000154279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97797
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: -917.813108994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3553 0.3906 -2.1208 2.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6984 -121.8854 -114.0520 7.9914 -5.6520 11.2025

JOB |

Energies

Energy Value Units
SCF Done: -917.813079382 Eh
Zero-point correction 0.260728 Eh
Thermal correction to Energy 0.278129 Eh
Thermal correction to Enthalpy 0.279073 Eh
Thermal correction to Gibbs Free Energy 0.214494 Eh
Sum of electronic and zero-point Energies -917.552351 Eh
Sum of electronic and thermal Energies -917.534950 Eh
Sum of electronic and thermal Enthalpies -917.534006 Eh
Sum of electronic and thermal Free Energies -917.598585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3582 0.2740 2.1385 2.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4226 -120.8028 -115.4765 -7.2419 -5.7292 -11.6486

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