GENERAL INFO

Title: 000102741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -846.731116070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1908 -0.0646 1.2468 1.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7381 -118.9263 -123.2898 0.3585 1.7890 -2.2007

JOB |

Energies

Energy Value Units
SCF Done: -846.731091711 Eh
Zero-point correction 0.383950 Eh
Thermal correction to Energy 0.402957 Eh
Thermal correction to Enthalpy 0.403902 Eh
Thermal correction to Gibbs Free Energy 0.337130 Eh
Sum of electronic and zero-point Energies -846.347142 Eh
Sum of electronic and thermal Energies -846.328134 Eh
Sum of electronic and thermal Enthalpies -846.327190 Eh
Sum of electronic and thermal Free Energies -846.393962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1957 0.2031 -1.2259 1.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1399 -119.4372 -122.6106 0.4023 -2.4118 -2.2250

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