GENERAL INFO

Title: 000175154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -899.645086473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7615 -0.5734 -0.1088 8.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0370 -125.8869 -131.6770 -2.7486 -1.6038 3.0551

JOB |

Energies

Energy Value Units
SCF Done: -899.645163875 Eh
Zero-point correction 0.355804 Eh
Thermal correction to Energy 0.375654 Eh
Thermal correction to Enthalpy 0.376598 Eh
Thermal correction to Gibbs Free Energy 0.305695 Eh
Sum of electronic and zero-point Energies -899.289360 Eh
Sum of electronic and thermal Energies -899.269510 Eh
Sum of electronic and thermal Enthalpies -899.268566 Eh
Sum of electronic and thermal Free Energies -899.339468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7556 0.6595 0.0584 8.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9270 -124.8807 -132.7222 -3.6382 0.7646 -1.4656

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