GENERAL INFO

Title: 000074454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -425.708892761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 0.0035 -0.0017 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9145 -66.4945 -64.8580 -1.4031 -1.3205 -3.7122

JOB |

Energies

Energy Value Units
SCF Done: -425.708848097 Eh
Zero-point correction 0.274326 Eh
Thermal correction to Energy 0.288393 Eh
Thermal correction to Enthalpy 0.289338 Eh
Thermal correction to Gibbs Free Energy 0.231616 Eh
Sum of electronic and zero-point Energies -425.434522 Eh
Sum of electronic and thermal Energies -425.420455 Eh
Sum of electronic and thermal Enthalpies -425.419510 Eh
Sum of electronic and thermal Free Energies -425.477232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 0.0036 0.0014 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9192 -65.9314 -65.4163 1.3090 -1.4281 3.7896

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