GENERAL INFO

Title: 000044834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 N 1 O 2
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: -1137.99878739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2509 1.3348 0.4149 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3205 -157.2632 -165.3615 7.3061 5.0786 -2.7450

JOB |

Energies

Energy Value Units
SCF Done: -1137.99868386 Eh
Zero-point correction 0.512405 Eh
Thermal correction to Energy 0.540536 Eh
Thermal correction to Enthalpy 0.541480 Eh
Thermal correction to Gibbs Free Energy 0.453636 Eh
Sum of electronic and zero-point Energies -1137.486279 Eh
Sum of electronic and thermal Energies -1137.458148 Eh
Sum of electronic and thermal Enthalpies -1137.457204 Eh
Sum of electronic and thermal Free Energies -1137.545048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4196 -1.2290 0.5728 1.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8728 -154.8573 -166.2479 6.8119 -5.4777 1.1528

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