GENERAL INFO

Title: 000114721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.912092711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0478 -1.6539 -5.4693 7.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6144 -109.9513 -123.6362 -16.6412 10.8495 -0.1697

JOB |

Energies

Energy Value Units
SCF Done: -992.912069672 Eh
Zero-point correction 0.263694 Eh
Thermal correction to Energy 0.282235 Eh
Thermal correction to Enthalpy 0.283179 Eh
Thermal correction to Gibbs Free Energy 0.215935 Eh
Sum of electronic and zero-point Energies -992.648376 Eh
Sum of electronic and thermal Energies -992.629835 Eh
Sum of electronic and thermal Enthalpies -992.628891 Eh
Sum of electronic and thermal Free Energies -992.696134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4857 -2.6661 -4.6698 7.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9169 -112.5197 -120.1496 -16.1998 13.0281 -2.4688

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