GENERAL INFO

Title: 000199357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118874
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: -945.092830629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 -0.6426 -0.5035 1.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0207 -139.2387 -131.1244 3.1502 -2.9094 -3.2446

JOB |

Energies

Energy Value Units
SCF Done: -945.092683305 Eh
Zero-point correction 0.427397 Eh
Thermal correction to Energy 0.448791 Eh
Thermal correction to Enthalpy 0.449735 Eh
Thermal correction to Gibbs Free Energy 0.377217 Eh
Sum of electronic and zero-point Energies -944.665286 Eh
Sum of electronic and thermal Energies -944.643892 Eh
Sum of electronic and thermal Enthalpies -944.642948 Eh
Sum of electronic and thermal Free Energies -944.715467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8006 -0.5789 -0.5614 1.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7868 -138.2912 -132.5700 3.6384 -2.3164 -4.1219

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