GENERAL INFO

Title: 000030335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.98593132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9298 1.1859 -3.2597 4.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6963 -141.4820 -136.6966 -2.4718 -4.6608 -6.7833

JOB |

Energies

Energy Value Units
SCF Done: -1054.98586560 Eh
Zero-point correction 0.383808 Eh
Thermal correction to Energy 0.407093 Eh
Thermal correction to Enthalpy 0.408037 Eh
Thermal correction to Gibbs Free Energy 0.331003 Eh
Sum of electronic and zero-point Energies -1054.602057 Eh
Sum of electronic and thermal Energies -1054.578773 Eh
Sum of electronic and thermal Enthalpies -1054.577829 Eh
Sum of electronic and thermal Free Energies -1054.654863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7894 -2.8792 2.1327 4.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3631 -133.0397 -145.5578 -1.5379 2.9133 -4.2184

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