GENERAL INFO

Title: 000022970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -876.429198696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7708 5.2198 0.6251 7.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2022 -92.3127 -102.7210 -2.0928 -2.2170 1.5170

JOB |

Energies

Energy Value Units
SCF Done: -876.429195579 Eh
Zero-point correction 0.200737 Eh
Thermal correction to Energy 0.217311 Eh
Thermal correction to Enthalpy 0.218255 Eh
Thermal correction to Gibbs Free Energy 0.154786 Eh
Sum of electronic and zero-point Energies -876.228458 Eh
Sum of electronic and thermal Energies -876.211885 Eh
Sum of electronic and thermal Enthalpies -876.210941 Eh
Sum of electronic and thermal Free Energies -876.274410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8345 5.1688 0.4271 7.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8397 -92.9016 -102.8325 -2.3243 -2.2902 0.9345

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