GENERAL INFO

Title: 000009311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -622.677759766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.6516 -0.0333 0.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
173.4076 -81.8707 -81.0565 -0.0998 -0.1468 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -622.677767755 Eh
Zero-point correction 0.442486 Eh
Thermal correction to Energy 0.462959 Eh
Thermal correction to Enthalpy 0.463903 Eh
Thermal correction to Gibbs Free Energy 0.392772 Eh
Sum of electronic and zero-point Energies -622.235282 Eh
Sum of electronic and thermal Energies -622.214809 Eh
Sum of electronic and thermal Enthalpies -622.213864 Eh
Sum of electronic and thermal Free Energies -622.284996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.3136 0.0243 0.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
173.4070 -81.9049 -81.0564 -0.0006 -0.0025 -0.0066

Report data Creative Commons License
This HTML file Creative Commons License