GENERAL INFO

Title: 000142694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -385.250554199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0606 0.3051 -0.4391 1.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0525 -55.6127 -57.5181 -0.9042 0.5908 -1.0142

JOB |

Energies

Energy Value Units
SCF Done: -385.250548257 Eh
Zero-point correction 0.225469 Eh
Thermal correction to Energy 0.235426 Eh
Thermal correction to Enthalpy 0.236370 Eh
Thermal correction to Gibbs Free Energy 0.191407 Eh
Sum of electronic and zero-point Energies -385.025079 Eh
Sum of electronic and thermal Energies -385.015122 Eh
Sum of electronic and thermal Enthalpies -385.014178 Eh
Sum of electronic and thermal Free Energies -385.059141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0125 -0.4317 -0.4459 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8001 -55.6712 -57.6782 -1.1759 -0.5984 0.7920

Report data Creative Commons License
This HTML file Creative Commons License