GENERAL INFO

Title: 000245789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152168
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: -935.046709962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2010 -0.7298 2.1778 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2886 -118.2514 -105.8168 -4.1099 7.8967 2.9418

JOB |

Energies

Energy Value Units
SCF Done: -935.046713580 Eh
Zero-point correction 0.272250 Eh
Thermal correction to Energy 0.289718 Eh
Thermal correction to Enthalpy 0.290662 Eh
Thermal correction to Gibbs Free Energy 0.224656 Eh
Sum of electronic and zero-point Energies -934.774464 Eh
Sum of electronic and thermal Energies -934.756996 Eh
Sum of electronic and thermal Enthalpies -934.756051 Eh
Sum of electronic and thermal Free Energies -934.822057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2275 1.3216 1.8321 3.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8722 -107.1199 -117.2275 4.9347 7.7843 4.2831

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