GENERAL INFO

Title: 000213742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO3
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: -1016.89011694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6116 -4.1095 2.1604 6.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7685 -130.9351 -131.1936 12.2371 -6.5791 -2.9159

JOB |

Energies

Energy Value Units
SCF Done: -1016.88994641 Eh
Zero-point correction 0.381349 Eh
Thermal correction to Energy 0.401676 Eh
Thermal correction to Enthalpy 0.402620 Eh
Thermal correction to Gibbs Free Energy 0.333723 Eh
Sum of electronic and zero-point Energies -1016.508597 Eh
Sum of electronic and thermal Energies -1016.488271 Eh
Sum of electronic and thermal Enthalpies -1016.487327 Eh
Sum of electronic and thermal Free Energies -1016.556224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3623 -4.4454 2.0059 6.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5249 -132.0191 -131.3329 13.3299 -6.2677 -2.6646

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