GENERAL INFO

Title: 000101061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1
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: -947.282216637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2545 1.8841 0.2102 6.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7851 -151.4455 -135.2345 -13.7040 -0.2895 -5.2912

JOB |

Energies

Energy Value Units
SCF Done: -947.282241510 Eh
Zero-point correction 0.455224 Eh
Thermal correction to Energy 0.480361 Eh
Thermal correction to Enthalpy 0.481306 Eh
Thermal correction to Gibbs Free Energy 0.395755 Eh
Sum of electronic and zero-point Energies -946.827018 Eh
Sum of electronic and thermal Energies -946.801880 Eh
Sum of electronic and thermal Enthalpies -946.800936 Eh
Sum of electronic and thermal Free Energies -946.886487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2364 -1.9364 0.2668 6.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4464 -151.4459 -135.4835 -15.3458 0.8994 5.6911

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