GENERAL INFO

Title: 000275033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33NO3
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: -1098.99810539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4543 -0.6504 -2.1563 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3251 -147.4622 -151.8941 -7.2208 3.0332 -0.3939

JOB |

Energies

Energy Value Units
SCF Done: -1098.99797401 Eh
Zero-point correction 0.501375 Eh
Thermal correction to Energy 0.528913 Eh
Thermal correction to Enthalpy 0.529858 Eh
Thermal correction to Gibbs Free Energy 0.440145 Eh
Sum of electronic and zero-point Energies -1098.496599 Eh
Sum of electronic and thermal Energies -1098.469061 Eh
Sum of electronic and thermal Enthalpies -1098.468116 Eh
Sum of electronic and thermal Free Energies -1098.557829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3180 -0.2006 2.3835 3.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7895 -151.2108 -151.8019 6.1976 -0.6409 -1.0788

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