GENERAL INFO

Title: 000161852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -801.279353457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 3.5815 -1.5425 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3515 -99.5747 -92.3055 -1.7631 -7.0667 -4.9105

JOB |

Energies

Energy Value Units
SCF Done: -801.279309767 Eh
Zero-point correction 0.198390 Eh
Thermal correction to Energy 0.212885 Eh
Thermal correction to Enthalpy 0.213829 Eh
Thermal correction to Gibbs Free Energy 0.155025 Eh
Sum of electronic and zero-point Energies -801.080919 Eh
Sum of electronic and thermal Energies -801.066425 Eh
Sum of electronic and thermal Enthalpies -801.065481 Eh
Sum of electronic and thermal Free Energies -801.124285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2987 3.7791 0.8550 4.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9230 -97.6860 -94.6254 0.3590 -7.2046 5.6870

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