GENERAL INFO

Title: 000027568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18423
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: -385.299587765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6821 1.7059 1.2764 2.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8816 -58.8840 -54.2050 6.6680 4.1050 -2.0849

JOB |

Energies

Energy Value Units
SCF Done: -385.299591067 Eh
Zero-point correction 0.227885 Eh
Thermal correction to Energy 0.237856 Eh
Thermal correction to Enthalpy 0.238801 Eh
Thermal correction to Gibbs Free Energy 0.192943 Eh
Sum of electronic and zero-point Energies -385.071706 Eh
Sum of electronic and thermal Energies -385.061735 Eh
Sum of electronic and thermal Enthalpies -385.060790 Eh
Sum of electronic and thermal Free Energies -385.106649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6439 1.6818 -1.3555 2.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5064 -59.0274 -54.4797 -6.5454 4.3724 2.4548

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