GENERAL INFO

Title: 000202747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121142
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: -1054.96409608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5685 1.5788 0.9934 1.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9339 -139.1000 -129.1919 8.7316 -7.5652 0.3651

JOB |

Energies

Energy Value Units
SCF Done: -1054.96407050 Eh
Zero-point correction 0.384496 Eh
Thermal correction to Energy 0.407460 Eh
Thermal correction to Enthalpy 0.408405 Eh
Thermal correction to Gibbs Free Energy 0.328632 Eh
Sum of electronic and zero-point Energies -1054.579575 Eh
Sum of electronic and thermal Energies -1054.556610 Eh
Sum of electronic and thermal Enthalpies -1054.555666 Eh
Sum of electronic and thermal Free Energies -1054.635438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6117 1.0514 -1.5251 1.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2583 -140.9703 -130.7016 -10.1960 -4.9974 1.1121

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