GENERAL INFO

Title: 000224827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130633
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: -723.950768638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7968 4.0054 0.7593 7.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4895 -81.9723 -91.6961 -10.8186 -6.4832 -3.2585

JOB |

Energies

Energy Value Units
SCF Done: -723.950801503 Eh
Zero-point correction 0.165176 Eh
Thermal correction to Energy 0.177609 Eh
Thermal correction to Enthalpy 0.178553 Eh
Thermal correction to Gibbs Free Energy 0.124626 Eh
Sum of electronic and zero-point Energies -723.785625 Eh
Sum of electronic and thermal Energies -723.773193 Eh
Sum of electronic and thermal Enthalpies -723.772248 Eh
Sum of electronic and thermal Free Energies -723.826175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5693 0.7918 4.3104 7.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3614 -91.6304 -83.7450 6.2509 11.8520 -3.2093

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