GENERAL INFO

Title: 000142308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76492
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: -384.031383685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3055 -0.3439 0.0699 0.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7457 -51.2288 -60.7605 -0.4643 -1.8714 1.3858

JOB |

Energies

Energy Value Units
SCF Done: -384.031377540 Eh
Zero-point correction 0.201721 Eh
Thermal correction to Energy 0.211322 Eh
Thermal correction to Enthalpy 0.212266 Eh
Thermal correction to Gibbs Free Energy 0.167835 Eh
Sum of electronic and zero-point Energies -383.829657 Eh
Sum of electronic and thermal Energies -383.820056 Eh
Sum of electronic and thermal Enthalpies -383.819112 Eh
Sum of electronic and thermal Free Energies -383.863542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2616 -0.3785 0.0723 0.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6284 -51.3676 -60.8097 -0.4464 -1.9589 1.0541

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