GENERAL INFO

Title: 000030445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -851.512163589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 0.3069 0.0813 0.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5724 -137.3072 -124.9637 1.2421 -0.9648 4.7136

JOB |

Energies

Energy Value Units
SCF Done: -851.512200380 Eh
Zero-point correction 0.473584 Eh
Thermal correction to Energy 0.495586 Eh
Thermal correction to Enthalpy 0.496531 Eh
Thermal correction to Gibbs Free Energy 0.420191 Eh
Sum of electronic and zero-point Energies -851.038617 Eh
Sum of electronic and thermal Energies -851.016614 Eh
Sum of electronic and thermal Enthalpies -851.015670 Eh
Sum of electronic and thermal Free Energies -851.092009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7653 0.2989 0.0810 0.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7758 -137.0008 -125.3375 0.8746 -0.9081 5.1738

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