GENERAL INFO

Title: 000002477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1241.42347144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5785 -0.0488 1.6801 3.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4967 -178.4342 -168.3686 -3.2423 0.6262 -7.4172

JOB |

Energies

Energy Value Units
SCF Done: -1241.42345809 Eh
Zero-point correction 0.501352 Eh
Thermal correction to Energy 0.528001 Eh
Thermal correction to Enthalpy 0.528945 Eh
Thermal correction to Gibbs Free Energy 0.439334 Eh
Sum of electronic and zero-point Energies -1240.922106 Eh
Sum of electronic and thermal Energies -1240.895457 Eh
Sum of electronic and thermal Enthalpies -1240.894513 Eh
Sum of electronic and thermal Free Energies -1240.984124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5756 -0.0778 -1.6858 3.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5119 -179.6462 -167.1115 3.5219 -0.7191 -6.3737

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