GENERAL INFO

Title: 000068699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 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: -1078.86411902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7708 -3.5779 0.7942 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5269 -155.2300 -153.5253 2.8519 -1.7341 4.6169

JOB |

Energies

Energy Value Units
SCF Done: -1078.86415672 Eh
Zero-point correction 0.500129 Eh
Thermal correction to Energy 0.526490 Eh
Thermal correction to Enthalpy 0.527434 Eh
Thermal correction to Gibbs Free Energy 0.441905 Eh
Sum of electronic and zero-point Energies -1078.364028 Eh
Sum of electronic and thermal Energies -1078.337667 Eh
Sum of electronic and thermal Enthalpies -1078.336722 Eh
Sum of electronic and thermal Free Energies -1078.422252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3601 -2.0737 0.9880 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1809 -153.7647 -153.8993 -1.9087 -4.9849 -1.1932

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