GENERAL INFO

Title: 000144471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -850.310456859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4187 0.7205 -0.4246 2.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3884 -125.2604 -133.4560 1.8088 3.9248 -0.3802

JOB |

Energies

Energy Value Units
SCF Done: -850.310491851 Eh
Zero-point correction 0.446899 Eh
Thermal correction to Energy 0.470689 Eh
Thermal correction to Enthalpy 0.471633 Eh
Thermal correction to Gibbs Free Energy 0.395848 Eh
Sum of electronic and zero-point Energies -849.863593 Eh
Sum of electronic and thermal Energies -849.839803 Eh
Sum of electronic and thermal Enthalpies -849.838859 Eh
Sum of electronic and thermal Free Energies -849.914644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4158 0.7197 0.4431 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0466 -125.3060 -133.5966 -1.5599 3.5780 0.1566

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