GENERAL INFO

Title: 000031944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 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: -1154.02192922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3435 -2.9674 -1.0067 4.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0561 -163.1156 -161.9137 5.7606 -6.8171 -1.1919

JOB |

Energies

Energy Value Units
SCF Done: -1154.02183290 Eh
Zero-point correction 0.509285 Eh
Thermal correction to Energy 0.533386 Eh
Thermal correction to Enthalpy 0.534330 Eh
Thermal correction to Gibbs Free Energy 0.454287 Eh
Sum of electronic and zero-point Energies -1153.512548 Eh
Sum of electronic and thermal Energies -1153.488447 Eh
Sum of electronic and thermal Enthalpies -1153.487503 Eh
Sum of electronic and thermal Free Energies -1153.567546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3679 2.4977 1.8485 4.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8483 -162.1869 -162.7123 -7.4703 4.7762 -1.7591

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