GENERAL INFO

Title: 000180914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 8
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: -1413.35160502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8075 -0.6580 1.1968 4.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2814 -148.9234 -167.9511 1.9987 -5.8047 -0.5818

JOB |

Energies

Energy Value Units
SCF Done: -1413.35153805 Eh
Zero-point correction 0.389311 Eh
Thermal correction to Energy 0.419729 Eh
Thermal correction to Enthalpy 0.420673 Eh
Thermal correction to Gibbs Free Energy 0.324737 Eh
Sum of electronic and zero-point Energies -1412.962227 Eh
Sum of electronic and thermal Energies -1412.931809 Eh
Sum of electronic and thermal Enthalpies -1412.930865 Eh
Sum of electronic and thermal Free Energies -1413.026801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7672 1.3045 -0.7427 4.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4402 -154.8890 -162.3951 -4.8172 2.9435 8.9331

Report data Creative Commons License
This HTML file Creative Commons License