GENERAL INFO

Title: 000243373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO
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: -942.741509320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0386 3.9224 -0.1020 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4725 -131.9133 -134.9766 1.0793 0.4030 0.3752

JOB |

Energies

Energy Value Units
SCF Done: -942.741445422 Eh
Zero-point correction 0.384752 Eh
Thermal correction to Energy 0.404453 Eh
Thermal correction to Enthalpy 0.405398 Eh
Thermal correction to Gibbs Free Energy 0.334528 Eh
Sum of electronic and zero-point Energies -942.356693 Eh
Sum of electronic and thermal Energies -942.336992 Eh
Sum of electronic and thermal Enthalpies -942.336048 Eh
Sum of electronic and thermal Free Energies -942.406918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0985 3.9190 0.1736 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4784 -131.9669 -134.9889 -0.3044 0.4973 -0.3640

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