GENERAL INFO

Title: 000064565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: -852.710566883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5492 -1.2571 0.2447 1.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1341 -131.4202 -129.0820 1.8422 -0.6177 0.6136

JOB |

Energies

Energy Value Units
SCF Done: -852.710469118 Eh
Zero-point correction 0.499595 Eh
Thermal correction to Energy 0.520176 Eh
Thermal correction to Enthalpy 0.521120 Eh
Thermal correction to Gibbs Free Energy 0.448781 Eh
Sum of electronic and zero-point Energies -852.210874 Eh
Sum of electronic and thermal Energies -852.190293 Eh
Sum of electronic and thermal Enthalpies -852.189349 Eh
Sum of electronic and thermal Free Energies -852.261688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 -1.2879 -0.0968 1.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2874 -131.3512 -129.0102 -1.8260 -0.4364 -0.4382

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