GENERAL INFO

Title: 000265713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O8
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: -1375.34580015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3074 0.8103 0.5583 3.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2558 -167.8609 -154.1567 -18.4770 -2.5615 -3.0453

JOB |

Energies

Energy Value Units
SCF Done: -1375.34576764 Eh
Zero-point correction 0.385010 Eh
Thermal correction to Energy 0.413456 Eh
Thermal correction to Enthalpy 0.414400 Eh
Thermal correction to Gibbs Free Energy 0.325654 Eh
Sum of electronic and zero-point Energies -1374.960757 Eh
Sum of electronic and thermal Energies -1374.932312 Eh
Sum of electronic and thermal Enthalpies -1374.931368 Eh
Sum of electronic and thermal Free Energies -1375.020114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3158 0.7980 0.5273 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3070 -167.5669 -153.8919 -18.8734 -1.5274 -2.3544

Report data Creative Commons License
This HTML file Creative Commons License