GENERAL INFO

Title: 000181757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -984.134030320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1282 -0.8899 0.2723 0.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2049 -144.2571 -144.6866 -2.6531 -2.5046 1.5353

JOB |

Energies

Energy Value Units
SCF Done: -984.134034314 Eh
Zero-point correction 0.441453 Eh
Thermal correction to Energy 0.464858 Eh
Thermal correction to Enthalpy 0.465802 Eh
Thermal correction to Gibbs Free Energy 0.383404 Eh
Sum of electronic and zero-point Energies -983.692581 Eh
Sum of electronic and thermal Energies -983.669176 Eh
Sum of electronic and thermal Enthalpies -983.668232 Eh
Sum of electronic and thermal Free Energies -983.750631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1376 0.8941 -0.2533 0.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2528 -144.2486 -144.6141 2.5276 2.5550 1.5721

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