GENERAL INFO

Title: 000002419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 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: -1245.22692316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5842 0.1120 -2.3700 5.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3595 -176.5136 -165.3505 12.2354 3.5654 -4.5609

JOB |

Energies

Energy Value Units
SCF Done: -1245.22693825 Eh
Zero-point correction 0.500133 Eh
Thermal correction to Energy 0.526897 Eh
Thermal correction to Enthalpy 0.527841 Eh
Thermal correction to Gibbs Free Energy 0.440757 Eh
Sum of electronic and zero-point Energies -1244.726805 Eh
Sum of electronic and thermal Energies -1244.700041 Eh
Sum of electronic and thermal Enthalpies -1244.699097 Eh
Sum of electronic and thermal Free Energies -1244.786181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5693 0.1178 2.3982 5.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3593 -176.4280 -165.2867 -12.3929 3.5337 4.3285

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