GENERAL INFO

Title: 000031676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20025
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: -384.089918017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3993 -0.9665 -1.0330 4.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7061 -56.2718 -55.0578 11.3275 -5.1397 1.7198

JOB |

Energies

Energy Value Units
SCF Done: -384.089918858 Eh
Zero-point correction 0.201483 Eh
Thermal correction to Energy 0.213008 Eh
Thermal correction to Enthalpy 0.213952 Eh
Thermal correction to Gibbs Free Energy 0.163175 Eh
Sum of electronic and zero-point Energies -383.888436 Eh
Sum of electronic and thermal Energies -383.876911 Eh
Sum of electronic and thermal Enthalpies -383.875967 Eh
Sum of electronic and thermal Free Energies -383.926744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3995 1.0604 -0.9354 4.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4680 -56.4395 -55.3668 11.7159 5.6231 -1.9560

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