GENERAL INFO

Title: 000065470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 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: -987.729024315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5725 -1.0867 -0.6459 1.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2335 -148.2024 -151.0711 2.3277 -0.0636 1.1495

JOB |

Energies

Energy Value Units
SCF Done: -987.728758459 Eh
Zero-point correction 0.509740 Eh
Thermal correction to Energy 0.533393 Eh
Thermal correction to Enthalpy 0.534337 Eh
Thermal correction to Gibbs Free Energy 0.452663 Eh
Sum of electronic and zero-point Energies -987.219019 Eh
Sum of electronic and thermal Energies -987.195366 Eh
Sum of electronic and thermal Enthalpies -987.194421 Eh
Sum of electronic and thermal Free Energies -987.276096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 1.2473 0.1999 1.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4757 -147.9626 -151.4538 -2.4113 0.9358 -0.1901

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