GENERAL INFO

Title: 000297060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N3O
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: -1094.97387495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 -0.1302 1.4255 1.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4262 -149.7730 -160.9872 5.3625 -18.0143 -1.9243

JOB |

Energies

Energy Value Units
SCF Done: -1094.97383623 Eh
Zero-point correction 0.490406 Eh
Thermal correction to Energy 0.515842 Eh
Thermal correction to Enthalpy 0.516786 Eh
Thermal correction to Gibbs Free Energy 0.435329 Eh
Sum of electronic and zero-point Energies -1094.483430 Eh
Sum of electronic and thermal Energies -1094.457994 Eh
Sum of electronic and thermal Enthalpies -1094.457050 Eh
Sum of electronic and thermal Free Energies -1094.538507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2346 -0.0718 -1.4277 1.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5297 -150.0356 -160.4536 -4.2974 -18.1391 2.3807

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