GENERAL INFO

Title: 000099668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63503
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: -1567.69152843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7964 -1.5814 0.8197 10.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3037 -172.0332 -182.8911 -7.2400 40.1363 -6.8328

JOB |

Energies

Energy Value Units
SCF Done: -1567.69150635 Eh
Zero-point correction 0.432558 Eh
Thermal correction to Energy 0.464092 Eh
Thermal correction to Enthalpy 0.465036 Eh
Thermal correction to Gibbs Free Energy 0.361685 Eh
Sum of electronic and zero-point Energies -1567.258949 Eh
Sum of electronic and thermal Energies -1567.227414 Eh
Sum of electronic and thermal Enthalpies -1567.226470 Eh
Sum of electronic and thermal Free Energies -1567.329821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7125 -1.7716 1.3540 10.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6795 -172.1724 -186.6132 -7.1565 42.1215 -6.0061

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