GENERAL INFO

Title: 000271380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N3O3
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: -1245.29245286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3847 3.2994 -0.2589 3.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1656 -164.4377 -169.5977 -11.2576 10.8217 7.4383

JOB |

Energies

Energy Value Units
SCF Done: -1245.29225314 Eh
Zero-point correction 0.500253 Eh
Thermal correction to Energy 0.526686 Eh
Thermal correction to Enthalpy 0.527630 Eh
Thermal correction to Gibbs Free Energy 0.442231 Eh
Sum of electronic and zero-point Energies -1244.792000 Eh
Sum of electronic and thermal Energies -1244.765567 Eh
Sum of electronic and thermal Enthalpies -1244.764623 Eh
Sum of electronic and thermal Free Energies -1244.850023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1032 3.3266 0.1577 3.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7625 -169.6876 -168.4155 16.1657 8.2910 -8.3345

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