GENERAL INFO

Title: 000036044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -902.019275315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2478 -0.1205 -0.4742 0.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6117 -128.3968 -132.8609 -2.0005 4.8343 -2.8686

JOB |

Energies

Energy Value Units
SCF Done: -902.019265423 Eh
Zero-point correction 0.401128 Eh
Thermal correction to Energy 0.422279 Eh
Thermal correction to Enthalpy 0.423223 Eh
Thermal correction to Gibbs Free Energy 0.349537 Eh
Sum of electronic and zero-point Energies -901.618138 Eh
Sum of electronic and thermal Energies -901.596986 Eh
Sum of electronic and thermal Enthalpies -901.596042 Eh
Sum of electronic and thermal Free Energies -901.669729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2491 -0.1652 -0.4597 0.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1687 -129.5303 -132.2933 -0.6461 5.1379 -2.8842

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