GENERAL INFO

Title: 000065996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1003.97662268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9478 -1.8862 -2.7710 3.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5736 -148.2927 -145.8687 -0.5531 -8.3398 -3.8089

JOB |

Energies

Energy Value Units
SCF Done: -1003.97664477 Eh
Zero-point correction 0.510528 Eh
Thermal correction to Energy 0.536943 Eh
Thermal correction to Enthalpy 0.537887 Eh
Thermal correction to Gibbs Free Energy 0.451303 Eh
Sum of electronic and zero-point Energies -1003.466116 Eh
Sum of electronic and thermal Energies -1003.439702 Eh
Sum of electronic and thermal Enthalpies -1003.438758 Eh
Sum of electronic and thermal Free Energies -1003.525342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9397 1.7994 2.8308 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2563 -147.9151 -146.4595 0.6067 8.7000 -3.7842

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