GENERAL INFO

Title: 000230361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO3
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: -1094.20664770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9954 -0.2257 0.1175 3.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1699 -138.5351 -146.0345 3.1715 -1.4947 5.3857

JOB |

Energies

Energy Value Units
SCF Done: -1094.20669423 Eh
Zero-point correction 0.414207 Eh
Thermal correction to Energy 0.437538 Eh
Thermal correction to Enthalpy 0.438483 Eh
Thermal correction to Gibbs Free Energy 0.358886 Eh
Sum of electronic and zero-point Energies -1093.792487 Eh
Sum of electronic and thermal Energies -1093.769156 Eh
Sum of electronic and thermal Enthalpies -1093.768212 Eh
Sum of electronic and thermal Free Energies -1093.847809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0041 -0.0446 -0.0997 3.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1316 -138.4217 -146.5268 -3.1625 -1.2768 -5.1362

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