GENERAL INFO

Title: 000266805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165624
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: -725.140667433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7280 0.2261 -5.0521 6.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7591 -91.2431 -94.4927 1.7392 3.6449 0.1796

JOB |

Energies

Energy Value Units
SCF Done: -725.140658754 Eh
Zero-point correction 0.185809 Eh
Thermal correction to Energy 0.199429 Eh
Thermal correction to Enthalpy 0.200373 Eh
Thermal correction to Gibbs Free Energy 0.145414 Eh
Sum of electronic and zero-point Energies -724.954850 Eh
Sum of electronic and thermal Energies -724.941230 Eh
Sum of electronic and thermal Enthalpies -724.940285 Eh
Sum of electronic and thermal Free Energies -724.995245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8719 0.0127 -4.9478 6.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5939 -91.3458 -94.3100 0.0262 4.3771 -0.0188

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