GENERAL INFO

Title: 000108194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1608.58681033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2287 7.1077 -9.6043 14.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4238 -196.2039 -196.5872 -0.5536 25.3017 6.5631

JOB |

Energies

Energy Value Units
SCF Done: -1608.58679090 Eh
Zero-point correction 0.431091 Eh
Thermal correction to Energy 0.461661 Eh
Thermal correction to Enthalpy 0.462605 Eh
Thermal correction to Gibbs Free Energy 0.364083 Eh
Sum of electronic and zero-point Energies -1608.155700 Eh
Sum of electronic and thermal Energies -1608.125130 Eh
Sum of electronic and thermal Enthalpies -1608.124186 Eh
Sum of electronic and thermal Free Energies -1608.222708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2091 11.9197 0.9969 14.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4380 -203.6494 -189.3905 20.4207 17.4166 0.8612

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