GENERAL INFO

Title: 000123761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -947.198706563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5309 -0.2709 -0.1148 0.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8726 -140.7546 -138.7808 3.2556 -2.3594 4.8458

JOB |

Energies

Energy Value Units
SCF Done: -947.198771098 Eh
Zero-point correction 0.455341 Eh
Thermal correction to Energy 0.479203 Eh
Thermal correction to Enthalpy 0.480147 Eh
Thermal correction to Gibbs Free Energy 0.400012 Eh
Sum of electronic and zero-point Energies -946.743430 Eh
Sum of electronic and thermal Energies -946.719568 Eh
Sum of electronic and thermal Enthalpies -946.718624 Eh
Sum of electronic and thermal Free Energies -946.798759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 0.2794 -0.0652 0.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7529 -139.8821 -139.8929 2.8051 2.8303 -5.0936

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