GENERAL INFO

Title: 000279732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O4
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: -723.982146239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8266 4.0381 -0.4842 5.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8831 -89.7405 -87.3534 11.0000 -1.0555 1.4158

JOB |

Energies

Energy Value Units
SCF Done: -723.982146956 Eh
Zero-point correction 0.164917 Eh
Thermal correction to Energy 0.177528 Eh
Thermal correction to Enthalpy 0.178472 Eh
Thermal correction to Gibbs Free Energy 0.124944 Eh
Sum of electronic and zero-point Energies -723.817230 Eh
Sum of electronic and thermal Energies -723.804619 Eh
Sum of electronic and thermal Enthalpies -723.803675 Eh
Sum of electronic and thermal Free Energies -723.857202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6098 -4.2607 -0.0027 5.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9058 -89.5961 -87.0138 11.9766 -0.0037 -0.0090

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