GENERAL INFO

Title: 000136114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69892
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: -384.071926700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6341 0.0049 -0.1802 0.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9965 -64.7051 -52.1899 0.1156 -0.1457 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -384.071952041 Eh
Zero-point correction 0.207103 Eh
Thermal correction to Energy 0.214797 Eh
Thermal correction to Enthalpy 0.215741 Eh
Thermal correction to Gibbs Free Energy 0.175442 Eh
Sum of electronic and zero-point Energies -383.864849 Eh
Sum of electronic and thermal Energies -383.857155 Eh
Sum of electronic and thermal Enthalpies -383.856211 Eh
Sum of electronic and thermal Free Energies -383.896510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6295 -0.0009 -0.1961 0.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0238 -64.7061 -52.1845 0.0095 -0.1199 -0.0054

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