GENERAL INFO

Title: 000110445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -745.027821776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1196 0.5920 0.1580 5.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7785 -94.7692 -113.2193 -0.3745 1.4015 0.3863

JOB |

Energies

Energy Value Units
SCF Done: -745.027860113 Eh
Zero-point correction 0.285173 Eh
Thermal correction to Energy 0.302691 Eh
Thermal correction to Enthalpy 0.303635 Eh
Thermal correction to Gibbs Free Energy 0.239538 Eh
Sum of electronic and zero-point Energies -744.742687 Eh
Sum of electronic and thermal Energies -744.725169 Eh
Sum of electronic and thermal Enthalpies -744.724225 Eh
Sum of electronic and thermal Free Energies -744.788322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0748 0.9136 -0.0032 5.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9344 -94.7545 -113.2723 1.0851 -0.0158 0.0068

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