GENERAL INFO

Title: 000077629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58633
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: -504.234147573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0002 -0.0014 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9019 -79.2070 -77.6560 -2.3990 -3.5230 -3.5590

JOB |

Energies

Energy Value Units
SCF Done: -504.234115480 Eh
Zero-point correction 0.330390 Eh
Thermal correction to Energy 0.347140 Eh
Thermal correction to Enthalpy 0.348084 Eh
Thermal correction to Gibbs Free Energy 0.283931 Eh
Sum of electronic and zero-point Energies -503.903726 Eh
Sum of electronic and thermal Energies -503.886976 Eh
Sum of electronic and thermal Enthalpies -503.886031 Eh
Sum of electronic and thermal Free Energies -503.950185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0003 0.0014 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8831 -78.8754 -78.0067 2.2236 -3.6245 3.6216

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