GENERAL INFO

Title: 000127340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 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: -907.052649736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2627 1.1298 -1.5777 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4421 -124.2545 -131.8476 -3.9695 -2.3939 -0.1707

JOB |

Energies

Energy Value Units
SCF Done: -907.052639458 Eh
Zero-point correction 0.420426 Eh
Thermal correction to Energy 0.443289 Eh
Thermal correction to Enthalpy 0.444233 Eh
Thermal correction to Gibbs Free Energy 0.365837 Eh
Sum of electronic and zero-point Energies -906.632213 Eh
Sum of electronic and thermal Energies -906.609350 Eh
Sum of electronic and thermal Enthalpies -906.608406 Eh
Sum of electronic and thermal Free Energies -906.686803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2657 -1.1476 -1.5643 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3965 -124.2922 -131.8062 -4.1730 2.0431 -0.0103

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