GENERAL INFO

Title: 000228942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O3
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: -1147.08829729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5174 -1.6772 0.5809 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0256 -137.4417 -154.0963 -0.3305 9.8549 1.7421

JOB |

Energies

Energy Value Units
SCF Done: -1147.08814401 Eh
Zero-point correction 0.386497 Eh
Thermal correction to Energy 0.409387 Eh
Thermal correction to Enthalpy 0.410332 Eh
Thermal correction to Gibbs Free Energy 0.333131 Eh
Sum of electronic and zero-point Energies -1146.701647 Eh
Sum of electronic and thermal Energies -1146.678757 Eh
Sum of electronic and thermal Enthalpies -1146.677812 Eh
Sum of electronic and thermal Free Energies -1146.755013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8245 -2.4252 0.5294 3.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3731 -139.5839 -153.8853 4.8572 9.9765 -0.9069

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