GENERAL INFO

Title: 000051469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.48331453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6703 0.3331 -1.2244 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9747 -153.0147 -145.6969 -10.3883 8.9275 -0.2314

JOB |

Energies

Energy Value Units
SCF Done: -1059.48323504 Eh
Zero-point correction 0.459606 Eh
Thermal correction to Energy 0.483628 Eh
Thermal correction to Enthalpy 0.484572 Eh
Thermal correction to Gibbs Free Energy 0.405156 Eh
Sum of electronic and zero-point Energies -1059.023630 Eh
Sum of electronic and thermal Energies -1058.999607 Eh
Sum of electronic and thermal Enthalpies -1058.998663 Eh
Sum of electronic and thermal Free Energies -1059.078079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5891 0.0787 1.3059 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8548 -153.5200 -147.4433 6.9486 10.0241 -2.5139

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