GENERAL INFO

Title: 000052236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -877.606507105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5546 0.9859 0.7838 1.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8622 -93.1258 -106.7385 2.1652 2.7928 2.9915

JOB |

Energies

Energy Value Units
SCF Done: -877.606489155 Eh
Zero-point correction 0.224504 Eh
Thermal correction to Energy 0.241204 Eh
Thermal correction to Enthalpy 0.242149 Eh
Thermal correction to Gibbs Free Energy 0.177621 Eh
Sum of electronic and zero-point Energies -877.381985 Eh
Sum of electronic and thermal Energies -877.365285 Eh
Sum of electronic and thermal Enthalpies -877.364341 Eh
Sum of electronic and thermal Free Energies -877.428868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5199 -0.9722 -0.8237 1.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5805 -93.3242 -106.6386 -2.1420 -2.7114 3.3491

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