GENERAL INFO

Title: 000261301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H29N3
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: -676.017373563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6161 -0.5646 -0.7064 1.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8556 -104.2279 -100.1729 2.1289 0.8026 -0.9497

JOB |

Energies

Energy Value Units
SCF Done: -676.017394000 Eh
Zero-point correction 0.404829 Eh
Thermal correction to Energy 0.426214 Eh
Thermal correction to Enthalpy 0.427158 Eh
Thermal correction to Gibbs Free Energy 0.352812 Eh
Sum of electronic and zero-point Energies -675.612565 Eh
Sum of electronic and thermal Energies -675.591180 Eh
Sum of electronic and thermal Enthalpies -675.590236 Eh
Sum of electronic and thermal Free Energies -675.664582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6673 -0.5580 -0.6632 1.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5614 -103.7295 -100.0822 2.8133 0.6131 -0.4990

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