GENERAL INFO

Title: 000183901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 5
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: -1165.98092648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8902 -2.9589 0.9954 3.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4829 -119.2055 -147.8545 -1.2863 12.0149 0.3914

JOB |

Energies

Energy Value Units
SCF Done: -1165.98086134 Eh
Zero-point correction 0.367372 Eh
Thermal correction to Energy 0.390524 Eh
Thermal correction to Enthalpy 0.391469 Eh
Thermal correction to Gibbs Free Energy 0.315693 Eh
Sum of electronic and zero-point Energies -1165.613490 Eh
Sum of electronic and thermal Energies -1165.590337 Eh
Sum of electronic and thermal Enthalpies -1165.589393 Eh
Sum of electronic and thermal Free Energies -1165.665168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 2.9135 0.9430 3.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0631 -119.2943 -147.8983 -3.3843 -11.9286 -1.9536

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