GENERAL INFO

Title: 000218032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33N3O
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: -1134.13721605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1261 0.8316 1.5149 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8460 -152.4360 -153.3680 -10.2524 3.9739 -11.7173

JOB |

Energies

Energy Value Units
SCF Done: -1134.13721696 Eh
Zero-point correction 0.517482 Eh
Thermal correction to Energy 0.544920 Eh
Thermal correction to Enthalpy 0.545865 Eh
Thermal correction to Gibbs Free Energy 0.455722 Eh
Sum of electronic and zero-point Energies -1133.619735 Eh
Sum of electronic and thermal Energies -1133.592297 Eh
Sum of electronic and thermal Enthalpies -1133.591352 Eh
Sum of electronic and thermal Free Energies -1133.681495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1935 -0.6920 -1.5335 2.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9806 -152.9257 -154.2749 10.4800 -4.6450 -11.5005

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