GENERAL INFO

Title: 000192231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114686
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: -877.580827392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6902 -4.5754 -0.2516 5.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3619 -109.6873 -104.4785 9.0621 -0.8013 -0.8163

JOB |

Energies

Energy Value Units
SCF Done: -877.580882710 Eh
Zero-point correction 0.222741 Eh
Thermal correction to Energy 0.240281 Eh
Thermal correction to Enthalpy 0.241225 Eh
Thermal correction to Gibbs Free Energy 0.176037 Eh
Sum of electronic and zero-point Energies -877.358142 Eh
Sum of electronic and thermal Energies -877.340602 Eh
Sum of electronic and thermal Enthalpies -877.339657 Eh
Sum of electronic and thermal Free Energies -877.404846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3671 -4.8249 0.0057 5.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8887 -109.2291 -104.4984 -7.0956 -0.0174 0.0285

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