GENERAL INFO

Title: 000087038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57211
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: -801.316892212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8292 -3.0745 0.6913 3.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5878 -96.9563 -99.9934 1.7720 -0.2276 -0.7862

JOB |

Energies

Energy Value Units
SCF Done: -801.316995786 Eh
Zero-point correction 0.198630 Eh
Thermal correction to Energy 0.213465 Eh
Thermal correction to Enthalpy 0.214409 Eh
Thermal correction to Gibbs Free Energy 0.154962 Eh
Sum of electronic and zero-point Energies -801.118366 Eh
Sum of electronic and thermal Energies -801.103531 Eh
Sum of electronic and thermal Enthalpies -801.102586 Eh
Sum of electronic and thermal Free Energies -801.162034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6963 -3.2249 0.0141 3.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9728 -96.3004 -100.1886 -2.1460 0.1258 -0.0045

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