GENERAL INFO

Title: 000238462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N3
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: -711.713230467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7300 -0.1336 1.9715 2.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7456 -93.9942 -106.6965 -1.7143 1.6593 2.0525

JOB |

Energies

Energy Value Units
SCF Done: -711.713228601 Eh
Zero-point correction 0.368645 Eh
Thermal correction to Energy 0.388103 Eh
Thermal correction to Enthalpy 0.389047 Eh
Thermal correction to Gibbs Free Energy 0.317631 Eh
Sum of electronic and zero-point Energies -711.344584 Eh
Sum of electronic and thermal Energies -711.325125 Eh
Sum of electronic and thermal Enthalpies -711.324181 Eh
Sum of electronic and thermal Free Energies -711.395598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7298 -0.1508 -1.9704 2.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6374 -94.0748 -106.7535 2.0162 1.6235 -2.4157

Report data Creative Commons License
This HTML file Creative Commons License