GENERAL INFO

Title: 000090071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -504.235213586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0003 0.0001 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0561 -79.2914 -77.7739 -2.0972 -5.7396 -3.7301

JOB |

Energies

Energy Value Units
SCF Done: -504.235168624 Eh
Zero-point correction 0.330236 Eh
Thermal correction to Energy 0.347037 Eh
Thermal correction to Enthalpy 0.347982 Eh
Thermal correction to Gibbs Free Energy 0.283443 Eh
Sum of electronic and zero-point Energies -503.904933 Eh
Sum of electronic and thermal Energies -503.888131 Eh
Sum of electronic and thermal Enthalpies -503.887187 Eh
Sum of electronic and thermal Free Energies -503.951725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0003 -0.0001 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9890 -78.8463 -78.2868 1.7007 -5.8239 3.8437

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