GENERAL INFO

Title: 000039039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24590
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: -385.273614274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0339 -0.3932 1.4026 1.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2616 -55.3815 -58.1500 1.2243 0.8326 0.5239

JOB |

Energies

Energy Value Units
SCF Done: -385.273629734 Eh
Zero-point correction 0.224324 Eh
Thermal correction to Energy 0.235005 Eh
Thermal correction to Enthalpy 0.235949 Eh
Thermal correction to Gibbs Free Energy 0.188155 Eh
Sum of electronic and zero-point Energies -385.049306 Eh
Sum of electronic and thermal Energies -385.038624 Eh
Sum of electronic and thermal Enthalpies -385.037680 Eh
Sum of electronic and thermal Free Energies -385.085474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 0.3005 1.3762 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9835 -55.6610 -58.2603 1.3722 -0.9529 -0.5146

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