GENERAL INFO

Title: 000018455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 3
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: -1173.87728292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0271 0.9817 -0.0176 1.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7029 -160.6829 -154.9706 4.6820 0.6787 -4.9447

JOB |

Energies

Energy Value Units
SCF Done: -1173.87721041 Eh
Zero-point correction 0.487697 Eh
Thermal correction to Energy 0.516959 Eh
Thermal correction to Enthalpy 0.517903 Eh
Thermal correction to Gibbs Free Energy 0.422198 Eh
Sum of electronic and zero-point Energies -1173.389513 Eh
Sum of electronic and thermal Energies -1173.360251 Eh
Sum of electronic and thermal Enthalpies -1173.359307 Eh
Sum of electronic and thermal Free Energies -1173.455012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1958 -0.7570 0.1411 1.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9085 -159.4747 -156.9492 1.2447 -0.1767 5.7975

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