GENERAL INFO

Title: 000230728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O2
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: -1129.67508069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6740 3.7755 -0.0006 5.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2376 -158.4091 -147.8687 9.6052 -0.8478 10.5782

JOB |

Energies

Energy Value Units
SCF Done: -1129.67500996 Eh
Zero-point correction 0.443483 Eh
Thermal correction to Energy 0.469036 Eh
Thermal correction to Enthalpy 0.469980 Eh
Thermal correction to Gibbs Free Energy 0.381850 Eh
Sum of electronic and zero-point Energies -1129.231527 Eh
Sum of electronic and thermal Energies -1129.205974 Eh
Sum of electronic and thermal Enthalpies -1129.205030 Eh
Sum of electronic and thermal Free Energies -1129.293160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2522 2.3217 -2.0709 5.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9639 -145.4885 -156.8642 -9.2397 -6.6575 -9.5131

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