GENERAL INFO

Title: 000153169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 O 5
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: -875.220446423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4039 -3.7389 -0.0988 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2469 -109.8831 -103.3389 -2.1697 -0.3841 -0.1867

JOB |

Energies

Energy Value Units
SCF Done: -875.220450895 Eh
Zero-point correction 0.180438 Eh
Thermal correction to Energy 0.195116 Eh
Thermal correction to Enthalpy 0.196060 Eh
Thermal correction to Gibbs Free Energy 0.137495 Eh
Sum of electronic and zero-point Energies -875.040013 Eh
Sum of electronic and thermal Energies -875.025335 Eh
Sum of electronic and thermal Enthalpies -875.024391 Eh
Sum of electronic and thermal Free Energies -875.082956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3871 -3.7554 0.0150 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4253 -109.7549 -103.3398 2.8375 0.0734 -0.0064

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