GENERAL INFO

Title: 000272499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171223
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: -1015.69509751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3662 -3.6291 1.5216 5.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2468 -137.2895 -135.2821 -5.1314 -7.1420 -0.0445

JOB |

Energies

Energy Value Units
SCF Done: -1015.69511333 Eh
Zero-point correction 0.356123 Eh
Thermal correction to Energy 0.378855 Eh
Thermal correction to Enthalpy 0.379799 Eh
Thermal correction to Gibbs Free Energy 0.299844 Eh
Sum of electronic and zero-point Energies -1015.338990 Eh
Sum of electronic and thermal Energies -1015.316258 Eh
Sum of electronic and thermal Enthalpies -1015.315314 Eh
Sum of electronic and thermal Free Energies -1015.395269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6651 -3.2677 -1.4533 5.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1335 -136.1769 -134.9200 8.6659 -8.2444 -0.8788

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