GENERAL INFO

Title: 000100494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 5 O 2
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: -1236.55138472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3473 2.0609 0.0507 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9210 -171.9279 -161.4318 6.2464 4.8988 -2.0376

JOB |

Energies

Energy Value Units
SCF Done: -1236.55143496 Eh
Zero-point correction 0.411610 Eh
Thermal correction to Energy 0.434885 Eh
Thermal correction to Enthalpy 0.435829 Eh
Thermal correction to Gibbs Free Energy 0.357483 Eh
Sum of electronic and zero-point Energies -1236.139825 Eh
Sum of electronic and thermal Energies -1236.116550 Eh
Sum of electronic and thermal Enthalpies -1236.115606 Eh
Sum of electronic and thermal Free Energies -1236.193952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2634 -2.1501 0.1106 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0750 -171.0151 -161.7738 6.4151 -5.3573 2.3369

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