GENERAL INFO

Title: 000087465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 4
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: -960.844600515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -3.5350 0.5139 3.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2387 -144.7326 -140.2419 -1.0205 0.6397 -1.2954

JOB |

Energies

Energy Value Units
SCF Done: -960.844601117 Eh
Zero-point correction 0.482878 Eh
Thermal correction to Energy 0.507802 Eh
Thermal correction to Enthalpy 0.508746 Eh
Thermal correction to Gibbs Free Energy 0.423702 Eh
Sum of electronic and zero-point Energies -960.361723 Eh
Sum of electronic and thermal Energies -960.336799 Eh
Sum of electronic and thermal Enthalpies -960.335855 Eh
Sum of electronic and thermal Free Energies -960.420899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 3.5653 0.2209 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2293 -144.8392 -140.4723 -1.4730 -0.7636 1.7473

Report data Creative Commons License
This HTML file Creative Commons License