GENERAL INFO

Title: 000032846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1077.89905013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6626 0.6118 -2.0468 2.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6361 -156.3337 -147.2117 -5.7546 1.1194 -7.1676

JOB |

Energies

Energy Value Units
SCF Done: -1077.89906186 Eh
Zero-point correction 0.494912 Eh
Thermal correction to Energy 0.520072 Eh
Thermal correction to Enthalpy 0.521017 Eh
Thermal correction to Gibbs Free Energy 0.437307 Eh
Sum of electronic and zero-point Energies -1077.404150 Eh
Sum of electronic and thermal Energies -1077.378989 Eh
Sum of electronic and thermal Enthalpies -1077.378045 Eh
Sum of electronic and thermal Free Energies -1077.461755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7014 0.6413 -2.0054 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9782 -156.1652 -147.7210 -6.1556 1.1344 -7.2537

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