GENERAL INFO

Title: 000193056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 7 O 6
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: -1607.38995197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8702 0.8368 3.5889 4.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1472 -187.3447 -194.4380 21.6447 -87.4080 0.9007

JOB |

Energies

Energy Value Units
SCF Done: -1607.38996004 Eh
Zero-point correction 0.406239 Eh
Thermal correction to Energy 0.437619 Eh
Thermal correction to Enthalpy 0.438563 Eh
Thermal correction to Gibbs Free Energy 0.334245 Eh
Sum of electronic and zero-point Energies -1606.983721 Eh
Sum of electronic and thermal Energies -1606.952341 Eh
Sum of electronic and thermal Enthalpies -1606.951397 Eh
Sum of electronic and thermal Free Energies -1607.055715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7801 -0.0236 -3.7292 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2226 -185.3190 -198.1007 -42.3806 79.4159 0.8461

Report data Creative Commons License
This HTML file Creative Commons License