GENERAL INFO

Title: 000191041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -946.235570445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 1.0277 -1.0796 1.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6827 -131.2670 -136.9536 6.4475 -2.9418 -3.8705

JOB |

Energies

Energy Value Units
SCF Done: -946.235596831 Eh
Zero-point correction 0.448964 Eh
Thermal correction to Energy 0.471740 Eh
Thermal correction to Enthalpy 0.472684 Eh
Thermal correction to Gibbs Free Energy 0.397761 Eh
Sum of electronic and zero-point Energies -945.786632 Eh
Sum of electronic and thermal Energies -945.763857 Eh
Sum of electronic and thermal Enthalpies -945.762913 Eh
Sum of electronic and thermal Free Energies -945.837836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -1.0288 1.0787 1.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9715 -130.8895 -136.9347 -6.1868 2.8219 -4.0245

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