GENERAL INFO

Title: 000081682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52810
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: -638.009402867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9764 -1.0281 0.0508 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6533 -97.4735 -94.2885 -12.9687 -2.9724 -3.5055

JOB |

Energies

Energy Value Units
SCF Done: -638.009378001 Eh
Zero-point correction 0.403017 Eh
Thermal correction to Energy 0.423903 Eh
Thermal correction to Enthalpy 0.424847 Eh
Thermal correction to Gibbs Free Energy 0.350202 Eh
Sum of electronic and zero-point Energies -637.606361 Eh
Sum of electronic and thermal Energies -637.585475 Eh
Sum of electronic and thermal Enthalpies -637.584531 Eh
Sum of electronic and thermal Free Energies -637.659176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9725 -1.0329 0.0122 1.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5652 -97.3398 -94.5555 -12.9236 -3.4506 -3.6419

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