GENERAL INFO

Title: 000073577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43801
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: -1607.41477296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5599 -1.9791 -0.8872 13.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8075 -166.5039 -195.0847 -11.7293 22.8344 10.4496

JOB |

Energies

Energy Value Units
SCF Done: -1607.41475140 Eh
Zero-point correction 0.407094 Eh
Thermal correction to Energy 0.438011 Eh
Thermal correction to Enthalpy 0.438955 Eh
Thermal correction to Gibbs Free Energy 0.338028 Eh
Sum of electronic and zero-point Energies -1607.007657 Eh
Sum of electronic and thermal Energies -1606.976741 Eh
Sum of electronic and thermal Enthalpies -1606.975796 Eh
Sum of electronic and thermal Free Energies -1607.076723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4959 2.4037 -0.8182 13.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0506 -169.1138 -194.0786 -10.8040 -20.5479 -13.3518

Report data Creative Commons License
This HTML file Creative Commons License