GENERAL INFO

Title: 000072108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1237.83074779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0476 -1.4016 0.1428 1.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2452 -157.6949 -162.0337 19.6786 24.5477 5.4235

JOB |

Energies

Energy Value Units
SCF Done: -1237.83074620 Eh
Zero-point correction 0.430186 Eh
Thermal correction to Energy 0.456245 Eh
Thermal correction to Enthalpy 0.457190 Eh
Thermal correction to Gibbs Free Energy 0.370759 Eh
Sum of electronic and zero-point Energies -1237.400560 Eh
Sum of electronic and thermal Energies -1237.374501 Eh
Sum of electronic and thermal Enthalpies -1237.373557 Eh
Sum of electronic and thermal Free Energies -1237.459987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5472 0.7699 -0.3097 1.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5106 -176.1461 -162.4015 -18.4145 -21.5463 -4.8357

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