GENERAL INFO

Title: 000131512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 O 9
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: -1642.05792572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6477 9.3507 0.6618 10.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1960 -175.7086 -200.9244 6.3593 -14.9885 3.9192

JOB |

Energies

Energy Value Units
SCF Done: -1642.05789973 Eh
Zero-point correction 0.445278 Eh
Thermal correction to Energy 0.476333 Eh
Thermal correction to Enthalpy 0.477278 Eh
Thermal correction to Gibbs Free Energy 0.382908 Eh
Sum of electronic and zero-point Energies -1641.612622 Eh
Sum of electronic and thermal Energies -1641.581566 Eh
Sum of electronic and thermal Enthalpies -1641.580622 Eh
Sum of electronic and thermal Free Energies -1641.674992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6611 -9.1772 1.8803 10.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6880 -178.4442 -198.6446 10.3365 13.9922 -6.5677

Report data Creative Commons License
This HTML file Creative Commons License