GENERAL INFO

Title: 000033969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21589
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: -985.330896730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3930 -0.1877 0.6136 0.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5570 -138.9415 -143.5469 -1.5151 6.4582 -2.0563

JOB |

Energies

Energy Value Units
SCF Done: -985.330865871 Eh
Zero-point correction 0.462935 Eh
Thermal correction to Energy 0.487023 Eh
Thermal correction to Enthalpy 0.487967 Eh
Thermal correction to Gibbs Free Energy 0.406180 Eh
Sum of electronic and zero-point Energies -984.867931 Eh
Sum of electronic and thermal Energies -984.843843 Eh
Sum of electronic and thermal Enthalpies -984.842899 Eh
Sum of electronic and thermal Free Energies -984.924686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3977 -0.1209 0.6272 0.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4698 -139.4477 -143.1407 -1.5321 6.6496 -2.0842

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