GENERAL INFO

Title: 000246330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O6
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: -1028.86068570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3041 1.7381 -3.1309 3.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6460 -139.0871 -121.8057 -15.0213 -11.5583 6.6105

JOB |

Energies

Energy Value Units
SCF Done: -1028.86064078 Eh
Zero-point correction 0.240314 Eh
Thermal correction to Energy 0.258694 Eh
Thermal correction to Enthalpy 0.259638 Eh
Thermal correction to Gibbs Free Energy 0.193115 Eh
Sum of electronic and zero-point Energies -1028.620327 Eh
Sum of electronic and thermal Energies -1028.601947 Eh
Sum of electronic and thermal Enthalpies -1028.601003 Eh
Sum of electronic and thermal Free Energies -1028.667526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3234 -1.4077 -3.2907 3.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6146 -137.5603 -123.4335 -16.3247 9.5312 -8.2142

Report data Creative Commons License
This HTML file Creative Commons License