GENERAL INFO

Title: 000254081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157697
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: -763.202845125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6271 1.5678 -3.1490 6.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2564 -96.1132 -100.8220 3.6385 -8.5788 5.0750

JOB |

Energies

Energy Value Units
SCF Done: -763.202896423 Eh
Zero-point correction 0.193024 Eh
Thermal correction to Energy 0.206939 Eh
Thermal correction to Enthalpy 0.207884 Eh
Thermal correction to Gibbs Free Energy 0.151537 Eh
Sum of electronic and zero-point Energies -763.009872 Eh
Sum of electronic and thermal Energies -762.995957 Eh
Sum of electronic and thermal Enthalpies -762.995013 Eh
Sum of electronic and thermal Free Energies -763.051359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8586 3.1165 0.0051 6.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8363 -104.6621 -92.9479 -7.2411 0.0054 -0.0242

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