GENERAL INFO

Title: 000078625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -444.194381581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0454 -0.0026 0.1203 2.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7168 -61.5871 -71.9518 0.0106 -0.2328 0.3415

JOB |

Energies

Energy Value Units
SCF Done: -444.194381254 Eh
Zero-point correction 0.223898 Eh
Thermal correction to Energy 0.236659 Eh
Thermal correction to Enthalpy 0.237603 Eh
Thermal correction to Gibbs Free Energy 0.183429 Eh
Sum of electronic and zero-point Energies -443.970483 Eh
Sum of electronic and thermal Energies -443.957722 Eh
Sum of electronic and thermal Enthalpies -443.956778 Eh
Sum of electronic and thermal Free Energies -444.010952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0455 -0.0003 0.1204 2.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9871 -61.5758 -71.9627 -0.0001 -0.2370 -0.0093

Report data Creative Commons License
This HTML file Creative Commons License