GENERAL INFO

Title: 000272013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO3
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: -1131.04110997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4522 0.4836 0.7606 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9693 -150.4795 -148.1376 0.2479 -11.0231 -5.0515

JOB |

Energies

Energy Value Units
SCF Done: -1131.04098445 Eh
Zero-point correction 0.398300 Eh
Thermal correction to Energy 0.420997 Eh
Thermal correction to Enthalpy 0.421941 Eh
Thermal correction to Gibbs Free Energy 0.342325 Eh
Sum of electronic and zero-point Energies -1130.642684 Eh
Sum of electronic and thermal Energies -1130.619987 Eh
Sum of electronic and thermal Enthalpies -1130.619043 Eh
Sum of electronic and thermal Free Energies -1130.698659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4581 -0.1290 -0.8751 2.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0672 -143.3136 -154.2293 -8.4943 -6.6632 0.8522

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