GENERAL INFO

Title: 000246605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151610
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: -934.922924086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5198 -0.7778 -0.4893 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4490 -112.8470 -115.3926 -7.8727 -5.8720 -2.6981

JOB |

Energies

Energy Value Units
SCF Done: -934.922956963 Eh
Zero-point correction 0.269589 Eh
Thermal correction to Energy 0.287816 Eh
Thermal correction to Enthalpy 0.288760 Eh
Thermal correction to Gibbs Free Energy 0.221909 Eh
Sum of electronic and zero-point Energies -934.653368 Eh
Sum of electronic and thermal Energies -934.635141 Eh
Sum of electronic and thermal Enthalpies -934.634197 Eh
Sum of electronic and thermal Free Energies -934.701048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5150 -0.8747 -0.3586 5.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9487 -114.3604 -113.8408 -8.7373 -3.7429 -2.8328

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