GENERAL INFO

Title: 000122175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -384.030723248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3295 0.2821 1.5404 1.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0451 -56.7896 -56.2936 1.0144 -2.6143 -1.9335

JOB |

Energies

Energy Value Units
SCF Done: -384.030714220 Eh
Zero-point correction 0.199890 Eh
Thermal correction to Energy 0.211638 Eh
Thermal correction to Enthalpy 0.212582 Eh
Thermal correction to Gibbs Free Energy 0.162548 Eh
Sum of electronic and zero-point Energies -383.830825 Eh
Sum of electronic and thermal Energies -383.819076 Eh
Sum of electronic and thermal Enthalpies -383.818132 Eh
Sum of electronic and thermal Free Energies -383.868167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3195 0.2427 -1.5492 1.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0372 -56.5575 -56.5023 -1.3766 -2.3012 1.9766

Report data Creative Commons License
This HTML file Creative Commons License