GENERAL INFO

Title: 000203223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 36 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -853.361555720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.7967 -0.7507 -1.4633 20.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
35.3531 -108.7445 -102.5072 -0.4785 -9.6502 2.1290

JOB |

Energies

Energy Value Units
SCF Done: -853.361401426 Eh
Zero-point correction 0.523363 Eh
Thermal correction to Energy 0.545488 Eh
Thermal correction to Enthalpy 0.546432 Eh
Thermal correction to Gibbs Free Energy 0.474399 Eh
Sum of electronic and zero-point Energies -852.838038 Eh
Sum of electronic and thermal Energies -852.815913 Eh
Sum of electronic and thermal Enthalpies -852.814969 Eh
Sum of electronic and thermal Free Energies -852.887002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4169 -1.6020 0.6383 19.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
29.4850 -104.6475 -106.4972 5.7646 -8.4790 -3.6834

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