GENERAL INFO

Title: 000177287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 3
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: -1189.94595469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2450 -2.9888 -2.7413 4.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9604 -154.1410 -155.9322 -10.2683 1.4587 -23.0276

JOB |

Energies

Energy Value Units
SCF Done: -1189.94587369 Eh
Zero-point correction 0.478075 Eh
Thermal correction to Energy 0.507494 Eh
Thermal correction to Enthalpy 0.508438 Eh
Thermal correction to Gibbs Free Energy 0.413714 Eh
Sum of electronic and zero-point Energies -1189.467799 Eh
Sum of electronic and thermal Energies -1189.438380 Eh
Sum of electronic and thermal Enthalpies -1189.437435 Eh
Sum of electronic and thermal Free Energies -1189.532160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4491 1.8294 2.9422 4.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9247 -163.2719 -159.2609 -8.1676 -22.2674 -4.3491

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