GENERAL INFO

Title: 000000366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5118
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: -763.241034406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6395 3.5872 -0.8077 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2213 -96.9321 -93.3440 -28.2099 5.8836 1.3704

JOB |

Energies

Energy Value Units
SCF Done: -763.241088889 Eh
Zero-point correction 0.191528 Eh
Thermal correction to Energy 0.206000 Eh
Thermal correction to Enthalpy 0.206944 Eh
Thermal correction to Gibbs Free Energy 0.149084 Eh
Sum of electronic and zero-point Energies -763.049561 Eh
Sum of electronic and thermal Energies -763.035089 Eh
Sum of electronic and thermal Enthalpies -763.034145 Eh
Sum of electronic and thermal Free Energies -763.092005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7999 3.5569 0.0288 4.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2179 -95.2367 -92.9437 29.5758 -0.1013 0.0537

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