GENERAL INFO

Title: 000230422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140822
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: -725.164640977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2340 -0.2454 2.0577 2.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2024 -78.8035 -88.8005 6.7241 -2.9172 2.7418

JOB |

Energies

Energy Value Units
SCF Done: -725.164624432 Eh
Zero-point correction 0.185930 Eh
Thermal correction to Energy 0.200015 Eh
Thermal correction to Enthalpy 0.200960 Eh
Thermal correction to Gibbs Free Energy 0.141820 Eh
Sum of electronic and zero-point Energies -724.978694 Eh
Sum of electronic and thermal Energies -724.964609 Eh
Sum of electronic and thermal Enthalpies -724.963665 Eh
Sum of electronic and thermal Free Energies -725.022804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2058 -0.4338 -2.0431 2.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3253 -80.5340 -88.5363 -6.5077 -2.1783 -3.2585

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