GENERAL INFO

Title: 000098094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62146
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: -385.295319302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2393 0.0361 0.4698 0.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8196 -54.4186 -59.9677 0.2922 -4.8345 2.3625

JOB |

Energies

Energy Value Units
SCF Done: -385.295314446 Eh
Zero-point correction 0.226885 Eh
Thermal correction to Energy 0.236928 Eh
Thermal correction to Enthalpy 0.237873 Eh
Thermal correction to Gibbs Free Energy 0.192281 Eh
Sum of electronic and zero-point Energies -385.068429 Eh
Sum of electronic and thermal Energies -385.058386 Eh
Sum of electronic and thermal Enthalpies -385.057442 Eh
Sum of electronic and thermal Free Energies -385.103033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2445 -0.0523 -0.4655 0.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7043 -54.2576 -60.2349 -0.0969 4.7870 2.1486

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