GENERAL INFO

Title: 000079670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 34 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: -700.493600629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 -1.0914 -1.9200 2.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6731 -113.2353 -109.6703 -8.2492 -15.1727 -4.0892

JOB |

Energies

Energy Value Units
SCF Done: -700.493557484 Eh
Zero-point correction 0.470091 Eh
Thermal correction to Energy 0.493859 Eh
Thermal correction to Enthalpy 0.494803 Eh
Thermal correction to Gibbs Free Energy 0.412770 Eh
Sum of electronic and zero-point Energies -700.023467 Eh
Sum of electronic and thermal Energies -699.999698 Eh
Sum of electronic and thermal Enthalpies -699.998754 Eh
Sum of electronic and thermal Free Energies -700.080787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3551 0.9995 1.9679 2.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5452 -112.8966 -110.2220 7.4905 15.5015 -4.3298

Report data Creative Commons License
This HTML file Creative Commons License