GENERAL INFO

Title: 000295165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185680
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: -935.055610521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8494 1.4844 -0.7722 2.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9561 -105.7640 -119.6799 -19.0402 8.6688 -7.0282

JOB |

Energies

Energy Value Units
SCF Done: -935.055555719 Eh
Zero-point correction 0.271297 Eh
Thermal correction to Energy 0.289978 Eh
Thermal correction to Enthalpy 0.290922 Eh
Thermal correction to Gibbs Free Energy 0.221182 Eh
Sum of electronic and zero-point Energies -934.784259 Eh
Sum of electronic and thermal Energies -934.765578 Eh
Sum of electronic and thermal Enthalpies -934.764634 Eh
Sum of electronic and thermal Free Energies -934.834374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8824 1.6317 0.1138 2.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8514 -103.6189 -122.6250 20.6202 -0.1877 -0.2539

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