GENERAL INFO

Title: 000295171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4
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: -935.051336147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1639 -1.7422 -0.9412 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3989 -110.1446 -118.7714 -20.6667 -11.5268 6.9744

JOB |

Energies

Energy Value Units
SCF Done: -935.051387728 Eh
Zero-point correction 0.271119 Eh
Thermal correction to Energy 0.289795 Eh
Thermal correction to Enthalpy 0.290739 Eh
Thermal correction to Gibbs Free Energy 0.222045 Eh
Sum of electronic and zero-point Energies -934.780269 Eh
Sum of electronic and thermal Energies -934.761593 Eh
Sum of electronic and thermal Enthalpies -934.760649 Eh
Sum of electronic and thermal Free Energies -934.829343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1449 1.9901 0.0444 2.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8808 -105.5411 -122.6650 -23.9237 -0.1044 0.0056

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