GENERAL INFO

Title: 000275171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34N2O2
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: -1079.09708505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0509 0.5130 2.6445 2.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9120 -145.2928 -155.4804 -4.7995 -1.7233 -0.5997

JOB |

Energies

Energy Value Units
SCF Done: -1079.09684639 Eh
Zero-point correction 0.513889 Eh
Thermal correction to Energy 0.541044 Eh
Thermal correction to Enthalpy 0.541989 Eh
Thermal correction to Gibbs Free Energy 0.453634 Eh
Sum of electronic and zero-point Energies -1078.582958 Eh
Sum of electronic and thermal Energies -1078.555802 Eh
Sum of electronic and thermal Enthalpies -1078.554858 Eh
Sum of electronic and thermal Free Energies -1078.643213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9537 -0.7358 -2.6295 2.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6325 -145.9145 -155.6016 4.6695 1.4884 -1.3553

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