GENERAL INFO

Title: 000213572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N5
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: -856.848002563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0561 -1.6789 0.3906 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6419 -104.3794 -124.4114 -4.2015 1.5513 -3.9814

JOB |

Energies

Energy Value Units
SCF Done: -856.848040812 Eh
Zero-point correction 0.343991 Eh
Thermal correction to Energy 0.363041 Eh
Thermal correction to Enthalpy 0.363985 Eh
Thermal correction to Gibbs Free Energy 0.293812 Eh
Sum of electronic and zero-point Energies -856.504050 Eh
Sum of electronic and thermal Energies -856.485000 Eh
Sum of electronic and thermal Enthalpies -856.484056 Eh
Sum of electronic and thermal Free Energies -856.554229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -1.5829 0.6723 1.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8169 -106.9672 -122.3456 -3.3906 3.0316 -7.0085

Report data Creative Commons License
This HTML file Creative Commons License