GENERAL INFO

Title: 000065825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39877
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: -851.424168526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9969 -0.0212 -0.1205 1.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5894 -130.9369 -126.1814 -0.7323 1.7341 -1.0652

JOB |

Energies

Energy Value Units
SCF Done: -851.424215104 Eh
Zero-point correction 0.475476 Eh
Thermal correction to Energy 0.496028 Eh
Thermal correction to Enthalpy 0.496973 Eh
Thermal correction to Gibbs Free Energy 0.425487 Eh
Sum of electronic and zero-point Energies -850.948739 Eh
Sum of electronic and thermal Energies -850.928187 Eh
Sum of electronic and thermal Enthalpies -850.927243 Eh
Sum of electronic and thermal Free Energies -850.998728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 -0.0412 -0.1289 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4758 -130.9998 -126.2382 -0.7223 -1.8441 1.0024

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