GENERAL INFO

Title: 000294813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185991
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: -1092.02968616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2149 -2.0263 0.4117 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4149 -130.7169 -135.1433 5.6121 -5.8877 -2.9550

JOB |

Energies

Energy Value Units
SCF Done: -1092.02967635 Eh
Zero-point correction 0.381767 Eh
Thermal correction to Energy 0.405962 Eh
Thermal correction to Enthalpy 0.406906 Eh
Thermal correction to Gibbs Free Energy 0.322716 Eh
Sum of electronic and zero-point Energies -1091.647909 Eh
Sum of electronic and thermal Energies -1091.623715 Eh
Sum of electronic and thermal Enthalpies -1091.622770 Eh
Sum of electronic and thermal Free Energies -1091.706960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3575 -1.9484 0.3338 2.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1432 -129.4431 -135.5072 6.4473 -5.3601 -3.0238

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