GENERAL INFO

Title: 000000932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -953.717973929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 -2.7464 -1.5994 3.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9185 -134.1551 -107.8640 -6.8349 8.1212 2.1071

JOB |

Energies

Energy Value Units
SCF Done: -953.717924333 Eh
Zero-point correction 0.236295 Eh
Thermal correction to Energy 0.253432 Eh
Thermal correction to Enthalpy 0.254376 Eh
Thermal correction to Gibbs Free Energy 0.189775 Eh
Sum of electronic and zero-point Energies -953.481630 Eh
Sum of electronic and thermal Energies -953.464492 Eh
Sum of electronic and thermal Enthalpies -953.463548 Eh
Sum of electronic and thermal Free Energies -953.528149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1741 -3.0038 -1.0433 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0045 -132.2813 -109.6589 -5.1178 9.2521 6.9535

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