GENERAL INFO

Title: 000055031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -749.778406748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6155 0.3721 0.3385 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4238 -110.2562 -107.8206 -2.7931 -0.6275 2.7952

JOB |

Energies

Energy Value Units
SCF Done: -749.778428505 Eh
Zero-point correction 0.375704 Eh
Thermal correction to Energy 0.395286 Eh
Thermal correction to Enthalpy 0.396230 Eh
Thermal correction to Gibbs Free Energy 0.326278 Eh
Sum of electronic and zero-point Energies -749.402725 Eh
Sum of electronic and thermal Energies -749.383143 Eh
Sum of electronic and thermal Enthalpies -749.382199 Eh
Sum of electronic and thermal Free Energies -749.452150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6120 0.3920 -0.3410 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4522 -110.1647 -107.9468 2.7337 -0.5671 -2.8268

Report data Creative Commons License
This HTML file Creative Commons License