GENERAL INFO

Title: 000251476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2
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: -385.267417677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 0.0790 0.1473 0.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9825 -54.2597 -59.8590 0.1914 -1.6584 -0.8941

JOB |

Energies

Energy Value Units
SCF Done: -385.267427439 Eh
Zero-point correction 0.225977 Eh
Thermal correction to Energy 0.235900 Eh
Thermal correction to Enthalpy 0.236845 Eh
Thermal correction to Gibbs Free Energy 0.191599 Eh
Sum of electronic and zero-point Energies -385.041451 Eh
Sum of electronic and thermal Energies -385.031527 Eh
Sum of electronic and thermal Enthalpies -385.030583 Eh
Sum of electronic and thermal Free Energies -385.075828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4350 -0.0902 -0.1543 0.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9372 -54.2741 -59.8952 -0.1723 1.5520 -0.9906

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