GENERAL INFO

Title: 000296298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186353
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: -677.225965811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 -0.3682 -1.0984 1.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0466 -101.6261 -106.4457 -0.3334 -0.8569 2.2299

JOB |

Energies

Energy Value Units
SCF Done: -677.225961182 Eh
Zero-point correction 0.428487 Eh
Thermal correction to Energy 0.450375 Eh
Thermal correction to Enthalpy 0.451319 Eh
Thermal correction to Gibbs Free Energy 0.374352 Eh
Sum of electronic and zero-point Energies -676.797474 Eh
Sum of electronic and thermal Energies -676.775587 Eh
Sum of electronic and thermal Enthalpies -676.774642 Eh
Sum of electronic and thermal Free Energies -676.851609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -0.4573 1.0644 1.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0615 -101.3050 -106.8701 0.4093 -0.8984 -1.7720

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