GENERAL INFO

Title: 000031670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20031
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: -385.285126269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2027 -1.0420 0.1487 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6609 -58.3774 -56.9426 -4.3459 -3.4339 -0.8996

JOB |

Energies

Energy Value Units
SCF Done: -385.285125766 Eh
Zero-point correction 0.226463 Eh
Thermal correction to Energy 0.237166 Eh
Thermal correction to Enthalpy 0.238110 Eh
Thermal correction to Gibbs Free Energy 0.188829 Eh
Sum of electronic and zero-point Energies -385.058663 Eh
Sum of electronic and thermal Energies -385.047960 Eh
Sum of electronic and thermal Enthalpies -385.047016 Eh
Sum of electronic and thermal Free Energies -385.096297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 -1.0434 0.1079 1.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4445 -58.4551 -57.1209 -3.9716 -3.5131 -1.0668

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