GENERAL INFO

Title: 000207772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -791.454194204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8473 0.1960 -0.9227 1.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2920 -115.4352 -116.5234 -1.1205 3.0458 -2.1798

JOB |

Energies

Energy Value Units
SCF Done: -791.454173930 Eh
Zero-point correction 0.369572 Eh
Thermal correction to Energy 0.387820 Eh
Thermal correction to Enthalpy 0.388764 Eh
Thermal correction to Gibbs Free Energy 0.319876 Eh
Sum of electronic and zero-point Energies -791.084602 Eh
Sum of electronic and thermal Energies -791.066354 Eh
Sum of electronic and thermal Enthalpies -791.065410 Eh
Sum of electronic and thermal Free Energies -791.134298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8179 0.2161 0.9446 1.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7311 -115.2739 -116.5345 1.1650 2.9657 2.1071

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