GENERAL INFO

Title: 000096123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2
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: -617.204958800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 -3.6041 -0.6045 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8485 -110.4263 -89.4498 -1.7793 0.3250 -3.1846

JOB |

Energies

Energy Value Units
SCF Done: -617.204846021 Eh
Zero-point correction 0.329231 Eh
Thermal correction to Energy 0.343464 Eh
Thermal correction to Enthalpy 0.344409 Eh
Thermal correction to Gibbs Free Energy 0.288785 Eh
Sum of electronic and zero-point Energies -616.875615 Eh
Sum of electronic and thermal Energies -616.861382 Eh
Sum of electronic and thermal Enthalpies -616.860437 Eh
Sum of electronic and thermal Free Energies -616.916061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0710 -3.6208 -0.4934 3.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0183 -110.6038 -89.2443 -2.6332 0.2878 -2.4396

Report data Creative Commons License
This HTML file Creative Commons License