GENERAL INFO

Title: 000039554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2
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: -851.440363771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 0.1139 0.8236 0.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5814 -129.8234 -128.7657 2.0786 -4.7058 0.4343

JOB |

Energies

Energy Value Units
SCF Done: -851.440299789 Eh
Zero-point correction 0.472588 Eh
Thermal correction to Energy 0.493706 Eh
Thermal correction to Enthalpy 0.494650 Eh
Thermal correction to Gibbs Free Energy 0.422748 Eh
Sum of electronic and zero-point Energies -850.967712 Eh
Sum of electronic and thermal Energies -850.946594 Eh
Sum of electronic and thermal Enthalpies -850.945650 Eh
Sum of electronic and thermal Free Energies -851.017552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2824 -0.2533 -0.7870 0.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6493 -129.6622 -128.9210 -1.0351 5.0966 0.7285

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