GENERAL INFO

Title: 000008097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5557
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: -504.212208313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 -0.7505 0.8334 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4093 -78.4823 -78.3231 0.7650 -2.5536 2.2636

JOB |

Energies

Energy Value Units
SCF Done: -504.212195359 Eh
Zero-point correction 0.328573 Eh
Thermal correction to Energy 0.344105 Eh
Thermal correction to Enthalpy 0.345049 Eh
Thermal correction to Gibbs Free Energy 0.284930 Eh
Sum of electronic and zero-point Energies -503.883622 Eh
Sum of electronic and thermal Energies -503.868090 Eh
Sum of electronic and thermal Enthalpies -503.867146 Eh
Sum of electronic and thermal Free Energies -503.927265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 -0.5965 -0.9536 1.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3408 -77.7493 -79.1497 -0.4057 -2.5625 -2.1480

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