GENERAL INFO

Title: 000292947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4
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: -1013.61721075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0618 2.8223 -1.7942 5.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4102 -128.2808 -130.4543 -0.2154 -5.6814 5.6380

JOB |

Energies

Energy Value Units
SCF Done: -1013.61721620 Eh
Zero-point correction 0.323424 Eh
Thermal correction to Energy 0.346478 Eh
Thermal correction to Enthalpy 0.347423 Eh
Thermal correction to Gibbs Free Energy 0.270611 Eh
Sum of electronic and zero-point Energies -1013.293792 Eh
Sum of electronic and thermal Energies -1013.270738 Eh
Sum of electronic and thermal Enthalpies -1013.269794 Eh
Sum of electronic and thermal Free Energies -1013.346606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0930 2.8494 1.6765 5.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6962 -128.2618 -130.1433 0.1262 -5.8846 -5.6827

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