GENERAL INFO

Title: 000078650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52986
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -846.247325391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1413 3.1107 -0.8282 15.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
56.5953 -75.6430 -113.0576 -5.4012 1.5161 5.4769

JOB |

Energies

Energy Value Units
SCF Done: -846.247269927 Eh
Zero-point correction 0.390620 Eh
Thermal correction to Energy 0.410019 Eh
Thermal correction to Enthalpy 0.410964 Eh
Thermal correction to Gibbs Free Energy 0.341765 Eh
Sum of electronic and zero-point Energies -845.856650 Eh
Sum of electronic and thermal Energies -845.837250 Eh
Sum of electronic and thermal Enthalpies -845.836306 Eh
Sum of electronic and thermal Free Energies -845.905505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6764 -2.5521 0.5405 12.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
49.4008 -75.3090 -113.7094 3.0417 2.1242 2.7316

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