GENERAL INFO

Title: 000067042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -800.122571946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8217 -1.1974 0.0298 2.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7017 -94.4087 -100.9379 12.5122 0.0927 0.1322

JOB |

Energies

Energy Value Units
SCF Done: -800.122570172 Eh
Zero-point correction 0.178661 Eh
Thermal correction to Energy 0.191168 Eh
Thermal correction to Enthalpy 0.192112 Eh
Thermal correction to Gibbs Free Energy 0.139830 Eh
Sum of electronic and zero-point Energies -799.943909 Eh
Sum of electronic and thermal Energies -799.931402 Eh
Sum of electronic and thermal Enthalpies -799.930458 Eh
Sum of electronic and thermal Free Energies -799.982740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8188 -1.2021 0.0064 2.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2186 -94.4956 -100.9371 -12.3537 0.0245 -0.0134

Report data Creative Commons License
This HTML file Creative Commons License