GENERAL INFO

Title: 000294714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186036
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: -1012.37464235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.4206 -5.7457 5.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2345 -132.4483 -125.3867 6.5626 17.3782 -0.1296

JOB |

Energies

Energy Value Units
SCF Done: -1012.37455072 Eh
Zero-point correction 0.304949 Eh
Thermal correction to Energy 0.325584 Eh
Thermal correction to Enthalpy 0.326528 Eh
Thermal correction to Gibbs Free Energy 0.249392 Eh
Sum of electronic and zero-point Energies -1012.069602 Eh
Sum of electronic and thermal Energies -1012.048967 Eh
Sum of electronic and thermal Enthalpies -1012.048023 Eh
Sum of electronic and thermal Free Energies -1012.125158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 -3.6723 4.4384 5.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4605 -128.7346 -129.0676 6.8091 -16.3389 -3.6367

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