GENERAL INFO

Title: 000032536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1
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: -795.057779281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3486 -0.5127 0.0883 0.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9401 -120.0819 -124.8394 -0.3830 3.4203 -0.7690

JOB |

Energies

Energy Value Units
SCF Done: -795.057741400 Eh
Zero-point correction 0.433468 Eh
Thermal correction to Energy 0.454433 Eh
Thermal correction to Enthalpy 0.455377 Eh
Thermal correction to Gibbs Free Energy 0.383497 Eh
Sum of electronic and zero-point Energies -794.624274 Eh
Sum of electronic and thermal Energies -794.603309 Eh
Sum of electronic and thermal Enthalpies -794.602365 Eh
Sum of electronic and thermal Free Energies -794.674245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3456 -0.5228 -0.0072 0.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9305 -119.9529 -125.0566 0.8421 3.2242 0.0462

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