GENERAL INFO

Title: 000103677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.18431735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2237 -1.5272 0.5578 3.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2642 -138.7204 -148.9751 4.1257 5.4133 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1094.18425801 Eh
Zero-point correction 0.415223 Eh
Thermal correction to Energy 0.438408 Eh
Thermal correction to Enthalpy 0.439352 Eh
Thermal correction to Gibbs Free Energy 0.359982 Eh
Sum of electronic and zero-point Energies -1093.769035 Eh
Sum of electronic and thermal Energies -1093.745850 Eh
Sum of electronic and thermal Enthalpies -1093.744906 Eh
Sum of electronic and thermal Free Energies -1093.824276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1387 -1.6947 -0.5573 3.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5037 -139.3314 -148.9222 -4.4711 5.3996 0.2255

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