GENERAL INFO

Title: 000233094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO2
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: -1092.82111622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2932 -1.8504 3.0923 4.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5041 -143.2505 -140.5101 6.6722 -4.6771 7.8815

JOB |

Energies

Energy Value Units
SCF Done: -1092.82098553 Eh
Zero-point correction 0.377865 Eh
Thermal correction to Energy 0.399146 Eh
Thermal correction to Enthalpy 0.400090 Eh
Thermal correction to Gibbs Free Energy 0.326288 Eh
Sum of electronic and zero-point Energies -1092.443120 Eh
Sum of electronic and thermal Energies -1092.421839 Eh
Sum of electronic and thermal Enthalpies -1092.420895 Eh
Sum of electronic and thermal Free Energies -1092.494697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9341 -0.2521 -3.0933 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2017 -134.1244 -152.1800 -0.1920 7.5131 0.7092

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