GENERAL INFO

Title: 000048118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30755
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: -1058.32608597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7193 0.1138 -2.6525 3.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3454 -137.8909 -155.4264 3.5342 4.7023 1.9780

JOB |

Energies

Energy Value Units
SCF Done: -1058.32611576 Eh
Zero-point correction 0.437559 Eh
Thermal correction to Energy 0.461786 Eh
Thermal correction to Enthalpy 0.462730 Eh
Thermal correction to Gibbs Free Energy 0.381037 Eh
Sum of electronic and zero-point Energies -1057.888557 Eh
Sum of electronic and thermal Energies -1057.864330 Eh
Sum of electronic and thermal Enthalpies -1057.863386 Eh
Sum of electronic and thermal Free Energies -1057.945079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6649 0.1935 -2.6830 3.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7325 -137.9228 -156.0075 3.6521 -4.5535 -0.1391

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