GENERAL INFO

Title: 000193650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 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: -543.463171887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9168 0.5911 0.0330 1.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4282 -84.1820 -85.0603 -3.6062 -2.5610 -2.0618

JOB |

Energies

Energy Value Units
SCF Done: -543.463224898 Eh
Zero-point correction 0.356885 Eh
Thermal correction to Energy 0.374559 Eh
Thermal correction to Enthalpy 0.375503 Eh
Thermal correction to Gibbs Free Energy 0.309560 Eh
Sum of electronic and zero-point Energies -543.106340 Eh
Sum of electronic and thermal Energies -543.088666 Eh
Sum of electronic and thermal Enthalpies -543.087722 Eh
Sum of electronic and thermal Free Energies -543.153665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9142 -0.1319 0.5815 1.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3882 -83.8914 -85.4483 1.4058 4.1823 -1.9763

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