GENERAL INFO

Title: 000046138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.79302116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6902 -1.6026 0.3629 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4863 -139.4833 -147.0185 -11.8755 1.9889 2.0534

JOB |

Energies

Energy Value Units
SCF Done: -1075.79290957 Eh
Zero-point correction 0.463432 Eh
Thermal correction to Energy 0.488525 Eh
Thermal correction to Enthalpy 0.489470 Eh
Thermal correction to Gibbs Free Energy 0.405269 Eh
Sum of electronic and zero-point Energies -1075.329477 Eh
Sum of electronic and thermal Energies -1075.304384 Eh
Sum of electronic and thermal Enthalpies -1075.303440 Eh
Sum of electronic and thermal Free Energies -1075.387641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7243 1.5154 0.5958 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0860 -139.2746 -147.4546 -11.0239 -3.2748 -0.8422

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