GENERAL INFO

Title: 000106227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86464
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: -638.000143643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2632 -0.5477 0.0006 0.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6646 -91.7492 -97.2366 -2.6593 0.2614 -1.5317

JOB |

Energies

Energy Value Units
SCF Done: -638.000153380 Eh
Zero-point correction 0.402700 Eh
Thermal correction to Energy 0.422735 Eh
Thermal correction to Enthalpy 0.423679 Eh
Thermal correction to Gibbs Free Energy 0.352742 Eh
Sum of electronic and zero-point Energies -637.597454 Eh
Sum of electronic and thermal Energies -637.577418 Eh
Sum of electronic and thermal Enthalpies -637.576474 Eh
Sum of electronic and thermal Free Energies -637.647411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 -0.5290 0.0991 0.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8274 -92.3268 -96.4777 -2.4785 0.6790 -2.4809

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