GENERAL INFO

Title: 000066889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39037
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: -745.028033458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0181 0.6032 -0.0404 4.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0917 -96.0183 -113.1890 -0.9500 -1.8658 -0.2522

JOB |

Energies

Energy Value Units
SCF Done: -745.028022611 Eh
Zero-point correction 0.284411 Eh
Thermal correction to Energy 0.301453 Eh
Thermal correction to Enthalpy 0.302397 Eh
Thermal correction to Gibbs Free Energy 0.238993 Eh
Sum of electronic and zero-point Energies -744.743612 Eh
Sum of electronic and thermal Energies -744.726570 Eh
Sum of electronic and thermal Enthalpies -744.725626 Eh
Sum of electronic and thermal Free Energies -744.789030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9983 0.7196 0.0762 4.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3737 -96.1057 -113.2533 -0.0468 -0.4370 0.0114

Report data Creative Commons License
This HTML file Creative Commons License