GENERAL INFO

Title: 000216624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31N3O
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: -1056.92167540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2363 -1.7550 0.3978 1.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9136 -142.9963 -156.5503 2.9946 7.4284 0.5365

JOB |

Energies

Energy Value Units
SCF Done: -1056.92138346 Eh
Zero-point correction 0.488705 Eh
Thermal correction to Energy 0.510771 Eh
Thermal correction to Enthalpy 0.511715 Eh
Thermal correction to Gibbs Free Energy 0.437365 Eh
Sum of electronic and zero-point Energies -1056.432679 Eh
Sum of electronic and thermal Energies -1056.410613 Eh
Sum of electronic and thermal Enthalpies -1056.409669 Eh
Sum of electronic and thermal Free Energies -1056.484019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 -1.7540 -0.3187 1.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7907 -143.2878 -157.3151 -2.1121 6.5142 -0.6883

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