GENERAL INFO

Title: 000257787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO6
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: -1048.52222268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5623 -1.1685 -3.2094 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2537 -118.6340 -115.6479 -3.5524 -4.5105 -2.0607

JOB |

Energies

Energy Value Units
SCF Done: -1048.52220689 Eh
Zero-point correction 0.292840 Eh
Thermal correction to Energy 0.315077 Eh
Thermal correction to Enthalpy 0.316021 Eh
Thermal correction to Gibbs Free Energy 0.239962 Eh
Sum of electronic and zero-point Energies -1048.229367 Eh
Sum of electronic and thermal Energies -1048.207130 Eh
Sum of electronic and thermal Enthalpies -1048.206186 Eh
Sum of electronic and thermal Free Energies -1048.282245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6468 -1.2872 3.0661 4.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8875 -118.8058 -116.3339 3.9948 -3.9544 1.9909

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