GENERAL INFO

Title: 000209751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122751
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: -846.731020482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5356 -0.7240 -1.0781 1.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9039 -121.7374 -125.3171 -2.7802 -2.9398 -0.3767

JOB |

Energies

Energy Value Units
SCF Done: -846.730978345 Eh
Zero-point correction 0.385999 Eh
Thermal correction to Energy 0.405487 Eh
Thermal correction to Enthalpy 0.406432 Eh
Thermal correction to Gibbs Free Energy 0.336332 Eh
Sum of electronic and zero-point Energies -846.344979 Eh
Sum of electronic and thermal Energies -846.325491 Eh
Sum of electronic and thermal Enthalpies -846.324547 Eh
Sum of electronic and thermal Free Energies -846.394646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5789 0.6210 -1.1200 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0951 -121.2027 -125.4582 -2.3710 2.8429 -0.0509

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