GENERAL INFO

Title: 000092929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59740
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: -1607.39374261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2676 -6.6803 -5.7808 8.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0599 -158.1250 -198.3712 48.6340 -12.0302 1.3078

JOB |

Energies

Energy Value Units
SCF Done: -1607.39368274 Eh
Zero-point correction 0.406347 Eh
Thermal correction to Energy 0.436792 Eh
Thermal correction to Enthalpy 0.437736 Eh
Thermal correction to Gibbs Free Energy 0.338674 Eh
Sum of electronic and zero-point Energies -1606.987336 Eh
Sum of electronic and thermal Energies -1606.956891 Eh
Sum of electronic and thermal Enthalpies -1606.955947 Eh
Sum of electronic and thermal Free Energies -1607.055008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3210 7.0439 5.3192 8.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2704 -160.1848 -199.3345 -48.9259 15.6329 -0.4737

Report data Creative Commons License
This HTML file Creative Commons License