GENERAL INFO

Title: 000217143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O3
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: -1128.69319974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3862 -1.7820 5.0814 5.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9309 -158.7324 -152.5619 -11.3351 -13.2566 3.8813

JOB |

Energies

Energy Value Units
SCF Done: -1128.69308460 Eh
Zero-point correction 0.437788 Eh
Thermal correction to Energy 0.461567 Eh
Thermal correction to Enthalpy 0.462511 Eh
Thermal correction to Gibbs Free Energy 0.382716 Eh
Sum of electronic and zero-point Energies -1128.255296 Eh
Sum of electronic and thermal Energies -1128.231518 Eh
Sum of electronic and thermal Enthalpies -1128.230573 Eh
Sum of electronic and thermal Free Energies -1128.310369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4867 -3.7030 3.8475 5.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4316 -161.7128 -150.4505 -5.6143 -15.9747 0.3446

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