GENERAL INFO

Title: 000296814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O5
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: -992.984239683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7963 0.8356 -0.2661 3.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2857 -117.3992 -112.7302 4.1329 -4.2544 -1.8077

JOB |

Energies

Energy Value Units
SCF Done: -992.984195436 Eh
Zero-point correction 0.264621 Eh
Thermal correction to Energy 0.283628 Eh
Thermal correction to Enthalpy 0.284573 Eh
Thermal correction to Gibbs Free Energy 0.212757 Eh
Sum of electronic and zero-point Energies -992.719575 Eh
Sum of electronic and thermal Energies -992.700567 Eh
Sum of electronic and thermal Enthalpies -992.699623 Eh
Sum of electronic and thermal Free Energies -992.771438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8474 0.1908 -0.5855 3.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4140 -116.9884 -115.1106 -3.0547 -0.7817 2.0683

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