GENERAL INFO

Title: 000023056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1093.00993219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4525 1.1386 -2.8187 3.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9997 -134.7021 -146.2162 -9.3036 -1.8092 -0.3754

JOB |

Energies

Energy Value Units
SCF Done: -1093.00991450 Eh
Zero-point correction 0.394081 Eh
Thermal correction to Energy 0.414783 Eh
Thermal correction to Enthalpy 0.415727 Eh
Thermal correction to Gibbs Free Energy 0.343189 Eh
Sum of electronic and zero-point Energies -1092.615833 Eh
Sum of electronic and thermal Energies -1092.595132 Eh
Sum of electronic and thermal Enthalpies -1092.594188 Eh
Sum of electronic and thermal Free Energies -1092.666725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6024 -1.4252 -2.5398 3.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5919 -135.9926 -145.7868 -9.3343 3.5390 -1.4962

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