GENERAL INFO

Title: 000207637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O
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: -978.368116319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8687 -1.5046 -0.4548 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2507 -135.7122 -142.6283 9.8057 -1.7179 -4.0024

JOB |

Energies

Energy Value Units
SCF Done: -978.368129178 Eh
Zero-point correction 0.423279 Eh
Thermal correction to Energy 0.447804 Eh
Thermal correction to Enthalpy 0.448749 Eh
Thermal correction to Gibbs Free Energy 0.365395 Eh
Sum of electronic and zero-point Energies -977.944851 Eh
Sum of electronic and thermal Energies -977.920325 Eh
Sum of electronic and thermal Enthalpies -977.919381 Eh
Sum of electronic and thermal Free Energies -978.002734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7635 -1.3624 0.9988 2.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4137 -134.5970 -144.2037 -9.4167 -1.2723 2.7739

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