GENERAL INFO

Title: 000222998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O4
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: -725.179440258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5938 -0.4549 1.0418 2.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8555 -71.4231 -92.9213 -2.6329 -3.6203 -2.9529

JOB |

Energies

Energy Value Units
SCF Done: -725.179413791 Eh
Zero-point correction 0.186793 Eh
Thermal correction to Energy 0.200604 Eh
Thermal correction to Enthalpy 0.201548 Eh
Thermal correction to Gibbs Free Energy 0.143918 Eh
Sum of electronic and zero-point Energies -724.992621 Eh
Sum of electronic and thermal Energies -724.978810 Eh
Sum of electronic and thermal Enthalpies -724.977866 Eh
Sum of electronic and thermal Free Energies -725.035496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6768 -0.2232 -0.8984 2.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4854 -70.6523 -93.4738 0.3349 -3.7320 -0.8720

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