GENERAL INFO

Title: 000267643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N5O5
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: -1464.49168154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 -2.1037 0.1563 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9541 -180.6494 -184.0164 10.6652 -6.9813 -12.5122

JOB |

Energies

Energy Value Units
SCF Done: -1464.49138274 Eh
Zero-point correction 0.472130 Eh
Thermal correction to Energy 0.497252 Eh
Thermal correction to Enthalpy 0.498196 Eh
Thermal correction to Gibbs Free Energy 0.415620 Eh
Sum of electronic and zero-point Energies -1464.019252 Eh
Sum of electronic and thermal Energies -1463.994131 Eh
Sum of electronic and thermal Enthalpies -1463.993186 Eh
Sum of electronic and thermal Free Energies -1464.075763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9340 1.0496 2.2591 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7705 -181.8429 -186.4906 -0.0422 -8.0063 9.9030

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