GENERAL INFO

Title: 000146339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 6
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: -799.311705377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7407 -0.8258 -0.8704 1.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6876 -74.0178 -89.0945 6.5143 -10.4355 -0.7632

JOB |

Energies

Energy Value Units
SCF Done: -799.311710751 Eh
Zero-point correction 0.179635 Eh
Thermal correction to Energy 0.195683 Eh
Thermal correction to Enthalpy 0.196627 Eh
Thermal correction to Gibbs Free Energy 0.132594 Eh
Sum of electronic and zero-point Energies -799.132075 Eh
Sum of electronic and thermal Energies -799.116028 Eh
Sum of electronic and thermal Enthalpies -799.115084 Eh
Sum of electronic and thermal Free Energies -799.179116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7073 -0.7347 0.9738 1.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2830 -75.2205 -89.2510 -8.3838 -9.1103 -2.2656

Report data Creative Commons License
This HTML file Creative Commons License