GENERAL INFO

Title: 000206056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO2
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: -1016.69819017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0106 0.1648 1.3041 2.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3733 -128.6996 -140.9728 2.7013 3.3074 -2.9555

JOB |

Energies

Energy Value Units
SCF Done: -1016.69815153 Eh
Zero-point correction 0.364217 Eh
Thermal correction to Energy 0.386466 Eh
Thermal correction to Enthalpy 0.387410 Eh
Thermal correction to Gibbs Free Energy 0.310012 Eh
Sum of electronic and zero-point Energies -1016.333934 Eh
Sum of electronic and thermal Energies -1016.311686 Eh
Sum of electronic and thermal Enthalpies -1016.310742 Eh
Sum of electronic and thermal Free Energies -1016.388139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0188 0.2274 1.2806 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4315 -128.7631 -141.4195 2.7228 3.5606 -1.1063

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