GENERAL INFO

Title: 000252501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O12
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: -1597.51052392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 -0.0031 0.0063 0.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2235 -124.0612 -208.6763 0.0184 0.2798 -0.5079

JOB |

Energies

Energy Value Units
SCF Done: -1597.51060651 Eh
Zero-point correction 0.336775 Eh
Thermal correction to Energy 0.371273 Eh
Thermal correction to Enthalpy 0.372217 Eh
Thermal correction to Gibbs Free Energy 0.263686 Eh
Sum of electronic and zero-point Energies -1597.173831 Eh
Sum of electronic and thermal Energies -1597.139334 Eh
Sum of electronic and thermal Enthalpies -1597.138390 Eh
Sum of electronic and thermal Free Energies -1597.246921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -0.0012 -0.0064 0.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2144 -124.0582 -208.6805 -0.0403 0.0405 -0.0997

Report data Creative Commons License
This HTML file Creative Commons License