GENERAL INFO

Title: 000228370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H31N3
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: -677.236486912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 0.4145 0.1437 0.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6965 -98.7254 -108.6333 0.9227 0.4232 -0.5387

JOB |

Energies

Energy Value Units
SCF Done: -677.236507784 Eh
Zero-point correction 0.429555 Eh
Thermal correction to Energy 0.451358 Eh
Thermal correction to Enthalpy 0.452303 Eh
Thermal correction to Gibbs Free Energy 0.375596 Eh
Sum of electronic and zero-point Energies -676.806953 Eh
Sum of electronic and thermal Energies -676.785149 Eh
Sum of electronic and thermal Enthalpies -676.784205 Eh
Sum of electronic and thermal Free Energies -676.860912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8350 -0.4139 -0.1427 0.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7100 -98.7411 -108.6216 -0.9430 -0.3307 -0.6957

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