GENERAL INFO

Title: 000281679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO6
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: -1241.08970699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2300 -1.1046 0.0707 1.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7541 -147.5031 -145.9668 4.7469 0.6652 -2.5278

JOB |

Energies

Energy Value Units
SCF Done: -1241.08963303 Eh
Zero-point correction 0.364974 Eh
Thermal correction to Energy 0.392205 Eh
Thermal correction to Enthalpy 0.393149 Eh
Thermal correction to Gibbs Free Energy 0.305257 Eh
Sum of electronic and zero-point Energies -1240.724659 Eh
Sum of electronic and thermal Energies -1240.697428 Eh
Sum of electronic and thermal Enthalpies -1240.696484 Eh
Sum of electronic and thermal Free Energies -1240.784376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1664 0.2687 -1.1440 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4261 -145.1821 -148.3031 -1.9031 -2.7485 -2.3030

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