GENERAL INFO

Title: 000032942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -1058.33041007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9461 -0.0026 -1.0026 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0619 -146.5931 -144.8956 2.1195 -0.3003 0.8181

JOB |

Energies

Energy Value Units
SCF Done: -1058.33022289 Eh
Zero-point correction 0.436582 Eh
Thermal correction to Energy 0.461229 Eh
Thermal correction to Enthalpy 0.462174 Eh
Thermal correction to Gibbs Free Energy 0.380657 Eh
Sum of electronic and zero-point Energies -1057.893641 Eh
Sum of electronic and thermal Energies -1057.868993 Eh
Sum of electronic and thermal Enthalpies -1057.868049 Eh
Sum of electronic and thermal Free Energies -1057.949566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6467 1.2188 -0.7685 2.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6470 -144.1066 -147.5275 2.8571 -0.2409 -0.0491

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