GENERAL INFO

Title: 000132521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -952.559360912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1711 0.3243 -0.1603 0.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8639 -118.0865 -116.3600 5.6666 -2.3364 -0.1564

JOB |

Energies

Energy Value Units
SCF Done: -952.559448737 Eh
Zero-point correction 0.214530 Eh
Thermal correction to Energy 0.230753 Eh
Thermal correction to Enthalpy 0.231697 Eh
Thermal correction to Gibbs Free Energy 0.170249 Eh
Sum of electronic and zero-point Energies -952.344918 Eh
Sum of electronic and thermal Energies -952.328696 Eh
Sum of electronic and thermal Enthalpies -952.327752 Eh
Sum of electronic and thermal Free Energies -952.389200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1603 -0.3457 0.1231 0.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5533 -118.1686 -116.5504 -5.4601 0.5480 -0.0869

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