GENERAL INFO

Title: 000025090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 4
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: -723.991344195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1585 2.4908 -0.0414 5.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7248 -94.0365 -86.9603 -5.0178 0.0822 0.1325

JOB |

Energies

Energy Value Units
SCF Done: -723.991349702 Eh
Zero-point correction 0.164347 Eh
Thermal correction to Energy 0.177191 Eh
Thermal correction to Enthalpy 0.178135 Eh
Thermal correction to Gibbs Free Energy 0.123930 Eh
Sum of electronic and zero-point Energies -723.827003 Eh
Sum of electronic and thermal Energies -723.814158 Eh
Sum of electronic and thermal Enthalpies -723.813214 Eh
Sum of electronic and thermal Free Energies -723.867419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2037 -2.3953 -0.0022 5.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5918 -93.9389 -86.9579 -5.4920 -0.0062 0.0118

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