GENERAL INFO

Title: 000146579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -945.108159117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1380 -4.0267 0.0674 5.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6447 -127.4821 -145.5441 5.2814 -0.3483 0.2804

JOB |

Energies

Energy Value Units
SCF Done: -945.108155903 Eh
Zero-point correction 0.423632 Eh
Thermal correction to Energy 0.447607 Eh
Thermal correction to Enthalpy 0.448551 Eh
Thermal correction to Gibbs Free Energy 0.370581 Eh
Sum of electronic and zero-point Energies -944.684524 Eh
Sum of electronic and thermal Energies -944.660549 Eh
Sum of electronic and thermal Enthalpies -944.659605 Eh
Sum of electronic and thermal Free Energies -944.737575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1100 -4.0558 0.0010 5.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2212 -127.2723 -145.5335 -6.1000 -0.0903 -0.0054

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