GENERAL INFO

Title: 000054514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34758
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: -1075.78304524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8000 0.1066 -0.9625 1.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4373 -133.8011 -145.4085 8.4321 -0.4542 6.4343

JOB |

Energies

Energy Value Units
SCF Done: -1075.78302244 Eh
Zero-point correction 0.464118 Eh
Thermal correction to Energy 0.488935 Eh
Thermal correction to Enthalpy 0.489879 Eh
Thermal correction to Gibbs Free Energy 0.404630 Eh
Sum of electronic and zero-point Energies -1075.318904 Eh
Sum of electronic and thermal Energies -1075.294087 Eh
Sum of electronic and thermal Enthalpies -1075.293143 Eh
Sum of electronic and thermal Free Energies -1075.378393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8187 -0.4913 0.8156 1.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2336 -132.3196 -147.8428 -6.9690 -4.3061 1.9722

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