GENERAL INFO

Title: 000275010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O4
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: -763.187648022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2508 -0.1353 1.9280 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8808 -84.2364 -93.4967 -3.2046 -0.4127 3.9966

JOB |

Energies

Energy Value Units
SCF Done: -763.187649882 Eh
Zero-point correction 0.191747 Eh
Thermal correction to Energy 0.205799 Eh
Thermal correction to Enthalpy 0.206743 Eh
Thermal correction to Gibbs Free Energy 0.147419 Eh
Sum of electronic and zero-point Energies -762.995903 Eh
Sum of electronic and thermal Energies -762.981851 Eh
Sum of electronic and thermal Enthalpies -762.980907 Eh
Sum of electronic and thermal Free Energies -763.040231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2232 -0.2409 -1.9209 1.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5804 -85.0114 -93.0170 3.0020 -0.4877 -4.3918

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