GENERAL INFO

Title: 000246291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O6
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: -913.417817260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -2.1371 0.0049 2.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3038 -108.7781 -102.6727 0.0191 13.6602 0.0241

JOB |

Energies

Energy Value Units
SCF Done: -913.417782422 Eh
Zero-point correction 0.196003 Eh
Thermal correction to Energy 0.214054 Eh
Thermal correction to Enthalpy 0.214998 Eh
Thermal correction to Gibbs Free Energy 0.149136 Eh
Sum of electronic and zero-point Energies -913.221779 Eh
Sum of electronic and thermal Energies -913.203728 Eh
Sum of electronic and thermal Enthalpies -913.202784 Eh
Sum of electronic and thermal Free Energies -913.268647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -2.1373 0.0042 2.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6853 -109.6760 -107.2907 0.0243 11.8526 0.0206

Report data Creative Commons License
This HTML file Creative Commons License