GENERAL INFO

Title: 000247319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O5
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: -722.997561334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0913 -0.8244 -0.5795 4.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2597 -65.2504 -86.2372 -4.1336 1.4211 -1.9091

JOB |

Energies

Energy Value Units
SCF Done: -722.997567599 Eh
Zero-point correction 0.156365 Eh
Thermal correction to Energy 0.169398 Eh
Thermal correction to Enthalpy 0.170342 Eh
Thermal correction to Gibbs Free Energy 0.114610 Eh
Sum of electronic and zero-point Energies -722.841202 Eh
Sum of electronic and thermal Energies -722.828170 Eh
Sum of electronic and thermal Enthalpies -722.827225 Eh
Sum of electronic and thermal Free Energies -722.882957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9711 -1.2715 -0.6074 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9170 -66.2029 -86.2497 -4.7403 1.6162 -1.8673

Report data Creative Commons License
This HTML file Creative Commons License