GENERAL INFO

Title: 000147080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 3
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: -1202.36098784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6979 2.4246 -0.8359 3.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2649 -155.3083 -161.1916 -19.2839 -10.9347 -5.6774

JOB |

Energies

Energy Value Units
SCF Done: -1202.36089812 Eh
Zero-point correction 0.403933 Eh
Thermal correction to Energy 0.426911 Eh
Thermal correction to Enthalpy 0.427855 Eh
Thermal correction to Gibbs Free Energy 0.348626 Eh
Sum of electronic and zero-point Energies -1201.956965 Eh
Sum of electronic and thermal Energies -1201.933987 Eh
Sum of electronic and thermal Enthalpies -1201.933043 Eh
Sum of electronic and thermal Free Energies -1202.012272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6796 2.5713 -0.2518 3.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3075 -153.0680 -163.4729 -16.5289 -14.8961 -3.7046

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