GENERAL INFO

Title: 000008944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 2
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: -1113.61404772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7678 1.6759 -0.8319 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8843 -143.4516 -158.3427 2.7692 10.9911 -5.4486

JOB |

Energies

Energy Value Units
SCF Done: -1113.61402479 Eh
Zero-point correction 0.454799 Eh
Thermal correction to Energy 0.480319 Eh
Thermal correction to Enthalpy 0.481263 Eh
Thermal correction to Gibbs Free Energy 0.395677 Eh
Sum of electronic and zero-point Energies -1113.159226 Eh
Sum of electronic and thermal Energies -1113.133706 Eh
Sum of electronic and thermal Enthalpies -1113.132762 Eh
Sum of electronic and thermal Free Energies -1113.218348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7818 1.6923 -0.7655 2.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8455 -143.2950 -158.6313 2.1323 11.1524 -4.9444

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