GENERAL INFO

Title: 000261684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.27175864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8049 0.1276 0.7066 5.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7073 -132.0383 -124.9637 -7.3357 -1.9727 -0.1195

JOB |

Energies

Energy Value Units
SCF Done: -1012.27173465 Eh
Zero-point correction 0.307827 Eh
Thermal correction to Energy 0.325732 Eh
Thermal correction to Enthalpy 0.326676 Eh
Thermal correction to Gibbs Free Energy 0.259261 Eh
Sum of electronic and zero-point Energies -1011.963908 Eh
Sum of electronic and thermal Energies -1011.946002 Eh
Sum of electronic and thermal Enthalpies -1011.945058 Eh
Sum of electronic and thermal Free Energies -1012.012474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8095 -0.0312 -0.6795 5.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2425 -132.4862 -124.9751 7.9800 -1.9929 0.0993

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