GENERAL INFO

Title: 000236250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO3
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: -1015.71626773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9850 2.7813 -2.6998 3.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0077 -131.3382 -136.6762 -5.5743 9.6923 7.0766

JOB |

Energies

Energy Value Units
SCF Done: -1015.71622854 Eh
Zero-point correction 0.360350 Eh
Thermal correction to Energy 0.380604 Eh
Thermal correction to Enthalpy 0.381548 Eh
Thermal correction to Gibbs Free Energy 0.309197 Eh
Sum of electronic and zero-point Energies -1015.355879 Eh
Sum of electronic and thermal Energies -1015.335624 Eh
Sum of electronic and thermal Enthalpies -1015.334680 Eh
Sum of electronic and thermal Free Energies -1015.407031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0524 3.0796 2.3246 3.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7156 -132.5638 -134.5886 7.1385 9.2793 -7.1625

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