GENERAL INFO

Title: 000000955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -800.337936714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0805 1.2097 -2.1370 3.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3651 -81.4183 -103.6481 6.0766 3.1267 -2.6799

JOB |

Energies

Energy Value Units
SCF Done: -800.337958056 Eh
Zero-point correction 0.190441 Eh
Thermal correction to Energy 0.205476 Eh
Thermal correction to Enthalpy 0.206420 Eh
Thermal correction to Gibbs Free Energy 0.145808 Eh
Sum of electronic and zero-point Energies -800.147517 Eh
Sum of electronic and thermal Energies -800.132482 Eh
Sum of electronic and thermal Enthalpies -800.131538 Eh
Sum of electronic and thermal Free Energies -800.192150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1135 1.5479 -1.8526 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2372 -81.1622 -104.2180 5.2523 3.7339 1.0408

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