GENERAL INFO

Title: 000145765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79139
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: -846.758724237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5028 0.6800 0.1324 2.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8862 -121.7243 -131.6496 -3.5650 -1.0164 -1.5190

JOB |

Energies

Energy Value Units
SCF Done: -846.758712144 Eh
Zero-point correction 0.385529 Eh
Thermal correction to Energy 0.405196 Eh
Thermal correction to Enthalpy 0.406140 Eh
Thermal correction to Gibbs Free Energy 0.337774 Eh
Sum of electronic and zero-point Energies -846.373183 Eh
Sum of electronic and thermal Energies -846.353516 Eh
Sum of electronic and thermal Enthalpies -846.352572 Eh
Sum of electronic and thermal Free Energies -846.420938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4482 -0.8429 -0.2058 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0483 -121.2961 -131.5463 4.4350 1.7060 -1.4807

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