GENERAL INFO

Title: 000182221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118297
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: -801.282986492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 -0.4040 -3.3340 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1708 -100.0576 -98.3409 5.1871 -0.7493 -1.8653

JOB |

Energies

Energy Value Units
SCF Done: -801.282989161 Eh
Zero-point correction 0.198849 Eh
Thermal correction to Energy 0.213182 Eh
Thermal correction to Enthalpy 0.214126 Eh
Thermal correction to Gibbs Free Energy 0.155792 Eh
Sum of electronic and zero-point Energies -801.084140 Eh
Sum of electronic and thermal Energies -801.069807 Eh
Sum of electronic and thermal Enthalpies -801.068863 Eh
Sum of electronic and thermal Free Energies -801.127198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4771 3.3256 0.5230 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8421 -97.9855 -100.5869 -0.9737 4.6172 -1.6887

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