GENERAL INFO

Title: 000127807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 4 O 1
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: -1112.11751307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4092 -0.7960 -1.3109 2.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0172 -159.7210 -155.4229 -10.4113 11.5028 5.9867

JOB |

Energies

Energy Value Units
SCF Done: -1112.11748289 Eh
Zero-point correction 0.497851 Eh
Thermal correction to Energy 0.525186 Eh
Thermal correction to Enthalpy 0.526130 Eh
Thermal correction to Gibbs Free Energy 0.434999 Eh
Sum of electronic and zero-point Energies -1111.619631 Eh
Sum of electronic and thermal Energies -1111.592297 Eh
Sum of electronic and thermal Enthalpies -1111.591353 Eh
Sum of electronic and thermal Free Energies -1111.682484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4426 0.6552 1.3523 2.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3219 -160.8547 -153.4835 11.6687 -11.0252 5.1040

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