GENERAL INFO

Title: 000223814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O5
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: -761.039952307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3538 3.3298 -1.0537 10.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3406 -85.9716 -85.1250 1.3103 0.4163 0.3881

JOB |

Energies

Energy Value Units
SCF Done: -761.039951439 Eh
Zero-point correction 0.162167 Eh
Thermal correction to Energy 0.174956 Eh
Thermal correction to Enthalpy 0.175900 Eh
Thermal correction to Gibbs Free Energy 0.123083 Eh
Sum of electronic and zero-point Energies -760.877784 Eh
Sum of electronic and thermal Energies -760.864995 Eh
Sum of electronic and thermal Enthalpies -760.864051 Eh
Sum of electronic and thermal Free Energies -760.916868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3870 -3.3922 0.0012 10.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6491 -85.4283 -84.9632 -2.2165 0.0115 -0.0018

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