GENERAL INFO

Title: 000154480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 4 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: -1182.56452113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4832 -2.1609 -0.7486 3.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0851 -162.6394 -161.5782 3.9530 -4.4115 -1.7885

JOB |

Energies

Energy Value Units
SCF Done: -1182.56444174 Eh
Zero-point correction 0.414950 Eh
Thermal correction to Energy 0.438745 Eh
Thermal correction to Enthalpy 0.439689 Eh
Thermal correction to Gibbs Free Energy 0.361016 Eh
Sum of electronic and zero-point Energies -1182.149491 Eh
Sum of electronic and thermal Energies -1182.125697 Eh
Sum of electronic and thermal Enthalpies -1182.124753 Eh
Sum of electronic and thermal Free Energies -1182.203426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4188 -2.3164 -0.4217 3.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2117 -163.9519 -160.9639 3.4457 -5.1224 -1.4313

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