GENERAL INFO

Title: 000008924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8409
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: -638.014629649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.9850 -0.8651 1.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8291 -98.5974 -96.4331 0.1577 19.0850 1.7701

JOB |

Energies

Energy Value Units
SCF Done: -638.014623615 Eh
Zero-point correction 0.403434 Eh
Thermal correction to Energy 0.424340 Eh
Thermal correction to Enthalpy 0.425284 Eh
Thermal correction to Gibbs Free Energy 0.350774 Eh
Sum of electronic and zero-point Energies -637.611190 Eh
Sum of electronic and thermal Energies -637.590284 Eh
Sum of electronic and thermal Enthalpies -637.589339 Eh
Sum of electronic and thermal Free Energies -637.663849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 0.9978 -0.8503 1.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6144 -98.5536 -96.7149 0.4523 -19.0135 -1.7858

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