GENERAL INFO

Title: 000284253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180110
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: -935.073380580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8679 5.7831 -2.6166 8.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1340 -122.7392 -120.2539 -5.1208 -1.7945 1.5974

JOB |

Energies

Energy Value Units
SCF Done: -935.073307411 Eh
Zero-point correction 0.271464 Eh
Thermal correction to Energy 0.289023 Eh
Thermal correction to Enthalpy 0.289967 Eh
Thermal correction to Gibbs Free Energy 0.223413 Eh
Sum of electronic and zero-point Energies -934.801843 Eh
Sum of electronic and thermal Energies -934.784285 Eh
Sum of electronic and thermal Enthalpies -934.783340 Eh
Sum of electronic and thermal Free Energies -934.849895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8078 -6.3180 1.0385 8.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7281 -123.8871 -119.6037 -2.2097 5.4219 1.4402

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