GENERAL INFO

Title: 000130389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 9 O 4
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: -1567.70265936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0917 0.2925 -2.3121 6.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9013 -146.9183 -198.0692 4.3470 23.1248 -6.1572

JOB |

Energies

Energy Value Units
SCF Done: -1567.70250657 Eh
Zero-point correction 0.432966 Eh
Thermal correction to Energy 0.464174 Eh
Thermal correction to Enthalpy 0.465118 Eh
Thermal correction to Gibbs Free Energy 0.363636 Eh
Sum of electronic and zero-point Energies -1567.269541 Eh
Sum of electronic and thermal Energies -1567.238333 Eh
Sum of electronic and thermal Enthalpies -1567.237389 Eh
Sum of electronic and thermal Free Energies -1567.338871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1670 -0.6677 2.0154 6.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5221 -147.9780 -200.3218 -8.9703 -24.0357 -9.1937

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