GENERAL INFO

Title: 000056901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 3
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: -1170.24239905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4234 -0.2622 0.4753 4.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4446 -151.3901 -155.4606 -3.3204 -1.2891 -6.5841

JOB |

Energies

Energy Value Units
SCF Done: -1170.24236299 Eh
Zero-point correction 0.423580 Eh
Thermal correction to Energy 0.449043 Eh
Thermal correction to Enthalpy 0.449987 Eh
Thermal correction to Gibbs Free Energy 0.363823 Eh
Sum of electronic and zero-point Energies -1169.818783 Eh
Sum of electronic and thermal Energies -1169.793320 Eh
Sum of electronic and thermal Enthalpies -1169.792376 Eh
Sum of electronic and thermal Free Energies -1169.878540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4234 -0.4414 -0.3301 4.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0044 -149.2422 -157.3185 3.4053 -2.1501 5.5031

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