GENERAL INFO

Title: 000298587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187442
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: -1092.79026035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4555 -1.7861 0.6791 3.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9269 -148.7869 -145.6365 3.4023 -3.6865 1.6639

JOB |

Energies

Energy Value Units
SCF Done: -1092.79028437 Eh
Zero-point correction 0.376226 Eh
Thermal correction to Energy 0.399075 Eh
Thermal correction to Enthalpy 0.400019 Eh
Thermal correction to Gibbs Free Energy 0.322358 Eh
Sum of electronic and zero-point Energies -1092.414058 Eh
Sum of electronic and thermal Energies -1092.391209 Eh
Sum of electronic and thermal Enthalpies -1092.390265 Eh
Sum of electronic and thermal Free Energies -1092.467926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4559 1.8124 -0.5995 3.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6542 -148.8576 -145.6235 -3.8480 2.7704 1.2824

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