GENERAL INFO

Title: 000033232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -849.116459369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5114 -1.3392 0.4584 1.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3560 -119.1911 -125.3440 -2.1652 -0.3711 -2.7856

JOB |

Energies

Energy Value Units
SCF Done: -849.116452613 Eh
Zero-point correction 0.427158 Eh
Thermal correction to Energy 0.449184 Eh
Thermal correction to Enthalpy 0.450128 Eh
Thermal correction to Gibbs Free Energy 0.374285 Eh
Sum of electronic and zero-point Energies -848.689295 Eh
Sum of electronic and thermal Energies -848.667269 Eh
Sum of electronic and thermal Enthalpies -848.666325 Eh
Sum of electronic and thermal Free Energies -848.742167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6061 1.3415 -0.3121 1.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4471 -118.8616 -125.8661 1.5235 0.7529 -2.0598

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