GENERAL INFO

Title: 000006716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3417
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: -801.243872687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5828 1.8545 1.9982 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2274 -100.2945 -99.5293 9.2701 1.4979 -6.1460

JOB |

Energies

Energy Value Units
SCF Done: -801.243891660 Eh
Zero-point correction 0.198419 Eh
Thermal correction to Energy 0.212833 Eh
Thermal correction to Enthalpy 0.213777 Eh
Thermal correction to Gibbs Free Energy 0.157354 Eh
Sum of electronic and zero-point Energies -801.045472 Eh
Sum of electronic and thermal Energies -801.031059 Eh
Sum of electronic and thermal Enthalpies -801.030115 Eh
Sum of electronic and thermal Free Energies -801.086538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6253 -1.7664 2.0641 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2629 -99.4977 -100.2874 9.2350 -1.3285 6.3797

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