GENERAL INFO

Title: 000208256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 4
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: -1170.47742481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 -0.8692 2.2449 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1064 -152.9985 -145.0230 4.1711 -7.9801 5.6530

JOB |

Energies

Energy Value Units
SCF Done: -1170.47737034 Eh
Zero-point correction 0.439524 Eh
Thermal correction to Energy 0.464406 Eh
Thermal correction to Enthalpy 0.465350 Eh
Thermal correction to Gibbs Free Energy 0.381946 Eh
Sum of electronic and zero-point Energies -1170.037846 Eh
Sum of electronic and thermal Energies -1170.012964 Eh
Sum of electronic and thermal Enthalpies -1170.012020 Eh
Sum of electronic and thermal Free Energies -1170.095425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4044 2.2597 0.8559 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7240 -153.6072 -144.0947 8.3617 2.9376 3.9037

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