GENERAL INFO

Title: 000286661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4
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: -974.282247556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9206 0.8293 1.3597 1.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5804 -112.1820 -123.0863 1.9370 -6.3635 -1.3919

JOB |

Energies

Energy Value Units
SCF Done: -974.282200065 Eh
Zero-point correction 0.298331 Eh
Thermal correction to Energy 0.318665 Eh
Thermal correction to Enthalpy 0.319610 Eh
Thermal correction to Gibbs Free Energy 0.249057 Eh
Sum of electronic and zero-point Energies -973.983869 Eh
Sum of electronic and thermal Energies -973.963535 Eh
Sum of electronic and thermal Enthalpies -973.962591 Eh
Sum of electronic and thermal Free Energies -974.033143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9540 -0.9634 1.2424 1.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7742 -112.8227 -123.1762 -0.4381 5.5643 2.5976

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