GENERAL INFO

Title: 000253929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O7
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: -1298.96883610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1110 2.3356 1.1128 2.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7178 -145.9205 -153.2296 10.2290 -7.0279 -0.8899

JOB |

Energies

Energy Value Units
SCF Done: -1298.96881869 Eh
Zero-point correction 0.358831 Eh
Thermal correction to Energy 0.386228 Eh
Thermal correction to Enthalpy 0.387172 Eh
Thermal correction to Gibbs Free Energy 0.299983 Eh
Sum of electronic and zero-point Energies -1298.609988 Eh
Sum of electronic and thermal Energies -1298.582591 Eh
Sum of electronic and thermal Enthalpies -1298.581647 Eh
Sum of electronic and thermal Free Energies -1298.668835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0665 -2.1033 1.5382 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2662 -145.3342 -153.5256 11.4161 5.0365 -0.4925

Report data Creative Commons License
This HTML file Creative Commons License