GENERAL INFO

Title: 000122851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 7
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: -1337.12177593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3129 -6.0391 1.9142 6.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3097 -167.6465 -156.2007 -17.0163 -23.1330 -1.7976

JOB |

Energies

Energy Value Units
SCF Done: -1337.12174997 Eh
Zero-point correction 0.366765 Eh
Thermal correction to Energy 0.392960 Eh
Thermal correction to Enthalpy 0.393904 Eh
Thermal correction to Gibbs Free Energy 0.310504 Eh
Sum of electronic and zero-point Energies -1336.754985 Eh
Sum of electronic and thermal Energies -1336.728790 Eh
Sum of electronic and thermal Enthalpies -1336.727846 Eh
Sum of electronic and thermal Free Energies -1336.811246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3279 5.4459 3.2356 6.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9316 -168.3007 -156.8202 -21.1188 18.9637 -1.2925

Report data Creative Commons License
This HTML file Creative Commons License