GENERAL INFO

Title: 000067154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 N 3
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: -637.985597850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0704 -0.8909 0.7939 1.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3059 -100.4098 -94.7764 0.0115 -1.2952 -1.7775

JOB |

Energies

Energy Value Units
SCF Done: -637.985594393 Eh
Zero-point correction 0.401535 Eh
Thermal correction to Energy 0.422044 Eh
Thermal correction to Enthalpy 0.422989 Eh
Thermal correction to Gibbs Free Energy 0.349816 Eh
Sum of electronic and zero-point Energies -637.584060 Eh
Sum of electronic and thermal Energies -637.563550 Eh
Sum of electronic and thermal Enthalpies -637.562606 Eh
Sum of electronic and thermal Free Energies -637.635778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 0.9086 -0.7726 1.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2645 -100.3541 -94.9205 -0.0864 1.2141 -1.8795

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