GENERAL INFO

Title: 000099702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 N 1 O 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: -1024.77951970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3944 -1.8930 -1.9895 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5281 -149.0359 -155.1079 -5.0626 -0.3162 0.1319

JOB |

Energies

Energy Value Units
SCF Done: -1024.77930433 Eh
Zero-point correction 0.502955 Eh
Thermal correction to Energy 0.528537 Eh
Thermal correction to Enthalpy 0.529481 Eh
Thermal correction to Gibbs Free Energy 0.449850 Eh
Sum of electronic and zero-point Energies -1024.276349 Eh
Sum of electronic and thermal Energies -1024.250767 Eh
Sum of electronic and thermal Enthalpies -1024.249823 Eh
Sum of electronic and thermal Free Energies -1024.329454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5473 2.5832 0.8505 2.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6459 -153.7929 -150.2119 -1.0888 -4.4719 2.1652

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