GENERAL INFO

Title: 000267046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O6
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: -1483.05819782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4785 -5.2811 0.5420 5.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4335 -152.5892 -173.7599 -23.8529 3.9566 12.8015

JOB |

Energies

Energy Value Units
SCF Done: -1483.05814777 Eh
Zero-point correction 0.426647 Eh
Thermal correction to Energy 0.457638 Eh
Thermal correction to Enthalpy 0.458582 Eh
Thermal correction to Gibbs Free Energy 0.361424 Eh
Sum of electronic and zero-point Energies -1482.631501 Eh
Sum of electronic and thermal Energies -1482.600510 Eh
Sum of electronic and thermal Enthalpies -1482.599565 Eh
Sum of electronic and thermal Free Energies -1482.696723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2962 0.1490 0.5812 5.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0994 -184.7031 -172.6407 24.4055 -8.9902 2.8820

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