GENERAL INFO

Title: 000109956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84928
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: -985.355111807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 0.2609 -0.9566 1.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8207 -154.7860 -143.3400 2.7150 -0.4972 -5.9512

JOB |

Energies

Energy Value Units
SCF Done: -985.355087295 Eh
Zero-point correction 0.461921 Eh
Thermal correction to Energy 0.486052 Eh
Thermal correction to Enthalpy 0.486996 Eh
Thermal correction to Gibbs Free Energy 0.408002 Eh
Sum of electronic and zero-point Energies -984.893166 Eh
Sum of electronic and thermal Energies -984.869035 Eh
Sum of electronic and thermal Enthalpies -984.868091 Eh
Sum of electronic and thermal Free Energies -984.947085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9122 -0.8844 -0.4510 1.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4409 -142.0638 -155.7424 2.4879 -2.4798 4.3918

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