GENERAL INFO

Title: 000222437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3
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: -904.431876607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4101 -0.5405 3.4826 5.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2004 -124.2452 -137.9166 9.9602 -3.2212 -2.5463

JOB |

Energies

Energy Value Units
SCF Done: -904.431888195 Eh
Zero-point correction 0.442451 Eh
Thermal correction to Energy 0.466632 Eh
Thermal correction to Enthalpy 0.467576 Eh
Thermal correction to Gibbs Free Energy 0.385972 Eh
Sum of electronic and zero-point Energies -903.989437 Eh
Sum of electronic and thermal Energies -903.965257 Eh
Sum of electronic and thermal Enthalpies -903.964312 Eh
Sum of electronic and thermal Free Energies -904.045916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4022 0.4264 -3.5088 5.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3811 -124.5167 -137.9476 -10.1130 4.6224 -2.8949

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