GENERAL INFO

Title: 000294310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190105
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: -978.405305712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3254 0.6350 1.6138 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9443 -142.6970 -127.8106 -0.2508 8.7705 -0.4272

JOB |

Energies

Energy Value Units
SCF Done: -978.405217581 Eh
Zero-point correction 0.426194 Eh
Thermal correction to Energy 0.450292 Eh
Thermal correction to Enthalpy 0.451236 Eh
Thermal correction to Gibbs Free Energy 0.365769 Eh
Sum of electronic and zero-point Energies -977.979023 Eh
Sum of electronic and thermal Energies -977.954925 Eh
Sum of electronic and thermal Enthalpies -977.953981 Eh
Sum of electronic and thermal Free Energies -978.039449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2963 -1.4212 -1.0867 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6374 -128.2055 -141.8892 8.2733 1.1088 3.4758

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