GENERAL INFO

Title: 000051482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -985.311722443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7067 -0.6472 -0.0856 0.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2826 -147.2828 -138.8811 1.0223 -2.7268 2.1440

JOB |

Energies

Energy Value Units
SCF Done: -985.311614836 Eh
Zero-point correction 0.465362 Eh
Thermal correction to Energy 0.487984 Eh
Thermal correction to Enthalpy 0.488928 Eh
Thermal correction to Gibbs Free Energy 0.412088 Eh
Sum of electronic and zero-point Energies -984.846253 Eh
Sum of electronic and thermal Energies -984.823631 Eh
Sum of electronic and thermal Enthalpies -984.822687 Eh
Sum of electronic and thermal Free Energies -984.899527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7378 -0.6121 0.0760 0.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3345 -147.2436 -139.1336 -0.7764 -2.7983 -2.5660

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