GENERAL INFO

Title: 000117930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 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: -937.689862759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6600 -0.5419 -1.5783 3.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7281 -130.6915 -129.4373 -8.6901 8.9719 -2.9609

JOB |

Energies

Energy Value Units
SCF Done: -937.689825294 Eh
Zero-point correction 0.364301 Eh
Thermal correction to Energy 0.383197 Eh
Thermal correction to Enthalpy 0.384141 Eh
Thermal correction to Gibbs Free Energy 0.314633 Eh
Sum of electronic and zero-point Energies -937.325524 Eh
Sum of electronic and thermal Energies -937.306628 Eh
Sum of electronic and thermal Enthalpies -937.305684 Eh
Sum of electronic and thermal Free Energies -937.375192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5952 -0.1778 1.7597 3.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7218 -128.2618 -131.6609 11.7537 -4.4572 -2.8606

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