GENERAL INFO

Title: 000240832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O8
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: -950.786873858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6478 -0.0009 4.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9973 -99.1146 -102.5663 -0.0037 14.8375 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -950.786935392 Eh
Zero-point correction 0.215913 Eh
Thermal correction to Energy 0.231732 Eh
Thermal correction to Enthalpy 0.232676 Eh
Thermal correction to Gibbs Free Energy 0.170435 Eh
Sum of electronic and zero-point Energies -950.571023 Eh
Sum of electronic and thermal Energies -950.555204 Eh
Sum of electronic and thermal Enthalpies -950.554259 Eh
Sum of electronic and thermal Free Energies -950.616500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.6477 -0.0003 4.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7453 -98.6991 -103.8187 -0.0010 -13.9307 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License