GENERAL INFO

Title: 000022432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -746.249527522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6399 -2.9218 -0.7479 3.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0439 -103.9984 -102.7225 -7.8762 4.4262 7.0366

JOB |

Energies

Energy Value Units
SCF Done: -746.249528686 Eh
Zero-point correction 0.310621 Eh
Thermal correction to Energy 0.328648 Eh
Thermal correction to Enthalpy 0.329592 Eh
Thermal correction to Gibbs Free Energy 0.262734 Eh
Sum of electronic and zero-point Energies -745.938907 Eh
Sum of electronic and thermal Energies -745.920881 Eh
Sum of electronic and thermal Enthalpies -745.919937 Eh
Sum of electronic and thermal Free Energies -745.986795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 -2.9309 0.6904 3.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8693 -103.8109 -103.1029 7.3727 4.3265 -7.0974

Report data Creative Commons License
This HTML file Creative Commons License