GENERAL INFO

Title: 000147548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 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: -979.360609570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1141 0.1311 0.2004 0.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3936 -131.1387 -151.5174 -0.5338 -1.9559 -2.9388

JOB |

Energies

Energy Value Units
SCF Done: -979.360614714 Eh
Zero-point correction 0.433949 Eh
Thermal correction to Energy 0.457608 Eh
Thermal correction to Enthalpy 0.458552 Eh
Thermal correction to Gibbs Free Energy 0.380552 Eh
Sum of electronic and zero-point Energies -978.926666 Eh
Sum of electronic and thermal Energies -978.903007 Eh
Sum of electronic and thermal Enthalpies -978.902063 Eh
Sum of electronic and thermal Free Energies -978.980063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 0.1344 0.1986 0.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4189 -131.2785 -151.3742 -0.5021 -2.3691 -3.3303

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