GENERAL INFO

Title: 000100617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -875.217448075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5939 -4.4975 0.6325 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1870 -80.6798 -109.4557 -6.6692 -1.4190 5.6202

JOB |

Energies

Energy Value Units
SCF Done: -875.217398550 Eh
Zero-point correction 0.179798 Eh
Thermal correction to Energy 0.194592 Eh
Thermal correction to Enthalpy 0.195536 Eh
Thermal correction to Gibbs Free Energy 0.137070 Eh
Sum of electronic and zero-point Energies -875.037601 Eh
Sum of electronic and thermal Energies -875.022807 Eh
Sum of electronic and thermal Enthalpies -875.021863 Eh
Sum of electronic and thermal Free Energies -875.080329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7860 -3.2173 -0.5328 5.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2274 -77.8921 -109.4417 -0.7771 0.2690 -5.4534

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