GENERAL INFO

Title: 000142373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1062.86656477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8673 -2.7069 -1.0550 3.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0008 -157.7364 -156.9291 10.0908 2.3737 6.7468

JOB |

Energies

Energy Value Units
SCF Done: -1062.86652800 Eh
Zero-point correction 0.508664 Eh
Thermal correction to Energy 0.537022 Eh
Thermal correction to Enthalpy 0.537966 Eh
Thermal correction to Gibbs Free Energy 0.442990 Eh
Sum of electronic and zero-point Energies -1062.357864 Eh
Sum of electronic and thermal Energies -1062.329506 Eh
Sum of electronic and thermal Enthalpies -1062.328562 Eh
Sum of electronic and thermal Free Energies -1062.423538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8854 2.6474 1.1680 3.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9150 -159.6739 -156.4749 -9.6268 -2.1981 6.0389

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