GENERAL INFO

Title: 000295956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2
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: -504.225086771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0766 0.8575 0.8910 1.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5057 -78.9489 -77.9949 -1.8266 2.0751 1.5187

JOB |

Energies

Energy Value Units
SCF Done: -504.225069996 Eh
Zero-point correction 0.329444 Eh
Thermal correction to Energy 0.346099 Eh
Thermal correction to Enthalpy 0.347043 Eh
Thermal correction to Gibbs Free Energy 0.282951 Eh
Sum of electronic and zero-point Energies -503.895626 Eh
Sum of electronic and thermal Energies -503.878971 Eh
Sum of electronic and thermal Enthalpies -503.878027 Eh
Sum of electronic and thermal Free Energies -503.942119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1010 -0.9597 -0.7763 1.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5379 -78.5413 -78.4847 1.6003 -2.3003 1.4908

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