GENERAL INFO

Title: 000077546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.535806868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4552 -2.1821 0.1092 2.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6465 -74.6287 -90.1382 0.3276 -0.0856 1.1570

JOB |

Energies

Energy Value Units
SCF Done: -727.535816415 Eh
Zero-point correction 0.230865 Eh
Thermal correction to Energy 0.246533 Eh
Thermal correction to Enthalpy 0.247477 Eh
Thermal correction to Gibbs Free Energy 0.187295 Eh
Sum of electronic and zero-point Energies -727.304952 Eh
Sum of electronic and thermal Energies -727.289284 Eh
Sum of electronic and thermal Enthalpies -727.288339 Eh
Sum of electronic and thermal Free Energies -727.348521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4582 -2.1758 0.1922 2.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5943 -74.7457 -90.1904 0.4188 0.0364 0.4349

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