GENERAL INFO

Title: 000299337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3
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: -903.235129945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2052 1.0739 -1.6084 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4669 -129.2946 -130.6635 -2.2324 -10.4609 -2.4652

JOB |

Energies

Energy Value Units
SCF Done: -903.235161335 Eh
Zero-point correction 0.425286 Eh
Thermal correction to Energy 0.446075 Eh
Thermal correction to Enthalpy 0.447020 Eh
Thermal correction to Gibbs Free Energy 0.375330 Eh
Sum of electronic and zero-point Energies -902.809875 Eh
Sum of electronic and thermal Energies -902.789086 Eh
Sum of electronic and thermal Enthalpies -902.788142 Eh
Sum of electronic and thermal Free Energies -902.859831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2454 1.0535 1.6162 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4529 -129.2692 -130.7734 2.6372 -10.8082 2.0369

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