GENERAL INFO

Title: 000207582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123474
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: -763.214172007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4390 4.4987 0.0785 7.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1549 -95.1033 -92.4039 17.8112 0.7690 -0.9442

JOB |

Energies

Energy Value Units
SCF Done: -763.214175677 Eh
Zero-point correction 0.194591 Eh
Thermal correction to Energy 0.207528 Eh
Thermal correction to Enthalpy 0.208472 Eh
Thermal correction to Gibbs Free Energy 0.155483 Eh
Sum of electronic and zero-point Energies -763.019585 Eh
Sum of electronic and thermal Energies -763.006648 Eh
Sum of electronic and thermal Enthalpies -763.005704 Eh
Sum of electronic and thermal Free Energies -763.058692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3928 4.5643 0.0662 7.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5243 -95.7296 -92.4022 18.1727 0.8200 -0.9274

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