GENERAL INFO

Title: 000224523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33N3O
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: -1058.06657459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4396 0.6548 0.3011 2.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6974 -142.0096 -156.9974 0.8976 -2.4733 0.9534

JOB |

Energies

Energy Value Units
SCF Done: -1058.06659523 Eh
Zero-point correction 0.503205 Eh
Thermal correction to Energy 0.531165 Eh
Thermal correction to Enthalpy 0.532109 Eh
Thermal correction to Gibbs Free Energy 0.441630 Eh
Sum of electronic and zero-point Energies -1057.563391 Eh
Sum of electronic and thermal Energies -1057.535431 Eh
Sum of electronic and thermal Enthalpies -1057.534487 Eh
Sum of electronic and thermal Free Energies -1057.624965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4202 0.7365 0.2680 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2180 -142.1446 -157.0707 1.4734 -2.3091 0.7049

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