GENERAL INFO

Title: 000054737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1188.75216953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1585 3.9830 -0.5105 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2484 -167.8293 -156.9345 8.0658 -4.0656 0.6305

JOB |

Energies

Energy Value Units
SCF Done: -1188.75212044 Eh
Zero-point correction 0.459868 Eh
Thermal correction to Energy 0.485792 Eh
Thermal correction to Enthalpy 0.486736 Eh
Thermal correction to Gibbs Free Energy 0.402983 Eh
Sum of electronic and zero-point Energies -1188.292253 Eh
Sum of electronic and thermal Energies -1188.266328 Eh
Sum of electronic and thermal Enthalpies -1188.265384 Eh
Sum of electronic and thermal Free Energies -1188.349137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7505 3.4380 0.4690 5.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7998 -166.0118 -155.7829 -13.3269 -7.8685 0.1315

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