GENERAL INFO

Title: 000279709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175235
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: -1132.23780291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9315 1.5675 0.4391 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5039 -150.2449 -144.7093 -3.3625 -4.3631 -3.9714

JOB |

Energies

Energy Value Units
SCF Done: -1132.23778995 Eh
Zero-point correction 0.418508 Eh
Thermal correction to Energy 0.442917 Eh
Thermal correction to Enthalpy 0.443861 Eh
Thermal correction to Gibbs Free Energy 0.360941 Eh
Sum of electronic and zero-point Energies -1131.819282 Eh
Sum of electronic and thermal Energies -1131.794873 Eh
Sum of electronic and thermal Enthalpies -1131.793929 Eh
Sum of electronic and thermal Free Energies -1131.876849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9449 0.8208 -1.3792 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2660 -143.8003 -151.2594 -0.7908 -5.2664 3.1767

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