GENERAL INFO

Title: 000131296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.314713549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4291 -2.5324 0.1587 5.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4802 -79.8865 -90.3504 1.3426 -10.0444 -1.7452

JOB |

Energies

Energy Value Units
SCF Done: -726.314674606 Eh
Zero-point correction 0.204738 Eh
Thermal correction to Energy 0.220749 Eh
Thermal correction to Enthalpy 0.221694 Eh
Thermal correction to Gibbs Free Energy 0.160794 Eh
Sum of electronic and zero-point Energies -726.109936 Eh
Sum of electronic and thermal Energies -726.093925 Eh
Sum of electronic and thermal Enthalpies -726.092981 Eh
Sum of electronic and thermal Free Energies -726.153881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7749 -1.3439 0.8713 5.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9706 -83.7406 -86.6594 -6.1348 -7.9434 -6.4493

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