GENERAL INFO

Title: 000268780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO3
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: -1132.26634322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8882 -0.9890 -3.3849 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1004 -146.7467 -148.0961 -2.8912 18.6165 4.0115

JOB |

Energies

Energy Value Units
SCF Done: -1132.26618726 Eh
Zero-point correction 0.419339 Eh
Thermal correction to Energy 0.443755 Eh
Thermal correction to Enthalpy 0.444700 Eh
Thermal correction to Gibbs Free Energy 0.362254 Eh
Sum of electronic and zero-point Energies -1131.846848 Eh
Sum of electronic and thermal Energies -1131.822432 Eh
Sum of electronic and thermal Enthalpies -1131.821488 Eh
Sum of electronic and thermal Free Energies -1131.903933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6351 0.8417 -3.4809 3.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9999 -156.1383 -144.6726 -6.6881 13.9822 7.6858

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