GENERAL INFO

Title: 000297247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO4
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: -1092.03372797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9244 -3.8879 3.5165 5.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4317 -146.0372 -132.7740 6.3126 -2.4140 7.9974

JOB |

Energies

Energy Value Units
SCF Done: -1092.03367386 Eh
Zero-point correction 0.381989 Eh
Thermal correction to Energy 0.405652 Eh
Thermal correction to Enthalpy 0.406596 Eh
Thermal correction to Gibbs Free Energy 0.326952 Eh
Sum of electronic and zero-point Energies -1091.651685 Eh
Sum of electronic and thermal Energies -1091.628022 Eh
Sum of electronic and thermal Enthalpies -1091.627078 Eh
Sum of electronic and thermal Free Energies -1091.706722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2578 -4.4181 -3.1764 5.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8225 -138.3524 -137.9629 -5.9180 -7.1413 -8.8378

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