GENERAL INFO

Title: 000202795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121089
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: -384.058439776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3066 1.6593 -0.7561 1.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0867 -55.0388 -56.2313 3.3852 -5.2895 1.3471

JOB |

Energies

Energy Value Units
SCF Done: -384.058444569 Eh
Zero-point correction 0.204205 Eh
Thermal correction to Energy 0.213820 Eh
Thermal correction to Enthalpy 0.214765 Eh
Thermal correction to Gibbs Free Energy 0.169498 Eh
Sum of electronic and zero-point Energies -383.854239 Eh
Sum of electronic and thermal Energies -383.844624 Eh
Sum of electronic and thermal Enthalpies -383.843680 Eh
Sum of electronic and thermal Free Energies -383.888946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3462 -1.7282 0.5590 1.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5566 -55.3750 -55.3291 -3.7581 4.6623 1.0865

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