GENERAL INFO

Title: 000125776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 28 N 4
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: -654.032571621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0483 -1.8618 3.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2148 -97.2539 -92.4297 -0.0044 0.0052 -3.6291

JOB |

Energies

Energy Value Units
SCF Done: -654.032567043 Eh
Zero-point correction 0.391864 Eh
Thermal correction to Energy 0.412793 Eh
Thermal correction to Enthalpy 0.413737 Eh
Thermal correction to Gibbs Free Energy 0.338831 Eh
Sum of electronic and zero-point Energies -653.640703 Eh
Sum of electronic and thermal Energies -653.619774 Eh
Sum of electronic and thermal Enthalpies -653.618830 Eh
Sum of electronic and thermal Free Energies -653.693736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.0315 -1.8889 3.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2151 -97.3961 -92.5539 0.0005 0.0034 -3.7835

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