GENERAL INFO

Title: 000013331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1061.65208309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6535 1.2125 -1.4190 2.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7368 -149.6471 -156.4690 4.9697 -8.5318 0.8195

JOB |

Energies

Energy Value Units
SCF Done: -1061.65192310 Eh
Zero-point correction 0.489699 Eh
Thermal correction to Energy 0.514029 Eh
Thermal correction to Enthalpy 0.514973 Eh
Thermal correction to Gibbs Free Energy 0.435790 Eh
Sum of electronic and zero-point Energies -1061.162224 Eh
Sum of electronic and thermal Energies -1061.137894 Eh
Sum of electronic and thermal Enthalpies -1061.136950 Eh
Sum of electronic and thermal Free Energies -1061.216133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6581 -0.9890 1.5778 2.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9632 -150.6670 -154.7195 -3.1301 9.9286 0.0870

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