GENERAL INFO

Title: 000128960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 6 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: -1591.37721191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9867 -1.9622 3.3145 12.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6214 -168.3139 -180.0927 -11.5867 -7.7192 -10.2398

JOB |

Energies

Energy Value Units
SCF Done: -1591.37728771 Eh
Zero-point correction 0.418323 Eh
Thermal correction to Energy 0.448524 Eh
Thermal correction to Enthalpy 0.449468 Eh
Thermal correction to Gibbs Free Energy 0.351997 Eh
Sum of electronic and zero-point Energies -1590.958965 Eh
Sum of electronic and thermal Energies -1590.928764 Eh
Sum of electronic and thermal Enthalpies -1590.927820 Eh
Sum of electronic and thermal Free Energies -1591.025291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8436 -4.2624 0.3143 12.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8486 -164.9742 -187.2098 -3.5043 -7.9337 3.9829

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