GENERAL INFO

Title: 000159846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -763.179259500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6324 -3.3736 0.0007 6.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8061 -89.9482 -93.0822 -1.3958 0.0017 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -763.179257995 Eh
Zero-point correction 0.191209 Eh
Thermal correction to Energy 0.205103 Eh
Thermal correction to Enthalpy 0.206047 Eh
Thermal correction to Gibbs Free Energy 0.148621 Eh
Sum of electronic and zero-point Energies -762.988049 Eh
Sum of electronic and thermal Energies -762.974155 Eh
Sum of electronic and thermal Enthalpies -762.973211 Eh
Sum of electronic and thermal Free Energies -763.030637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6428 3.3563 0.0007 6.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2655 -90.0152 -93.0822 -0.9896 -0.0016 0.0002

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