GENERAL INFO

Title: 000078356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 7 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1270.04814737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.8576 -7.0759 -3.8726 35.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9795 -147.0116 -148.2113 15.8377 30.3010 10.9281

JOB |

Energies

Energy Value Units
SCF Done: -1270.04806387 Eh
Zero-point correction 0.415420 Eh
Thermal correction to Energy 0.443483 Eh
Thermal correction to Enthalpy 0.444427 Eh
Thermal correction to Gibbs Free Energy 0.352527 Eh
Sum of electronic and zero-point Energies -1269.632644 Eh
Sum of electronic and thermal Energies -1269.604581 Eh
Sum of electronic and thermal Enthalpies -1269.603637 Eh
Sum of electronic and thermal Free Energies -1269.695537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.7196 -8.1061 -0.0258 34.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4937 -137.4192 -156.4139 -27.9039 16.8628 -5.2065

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