GENERAL INFO

Title: 000242664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145880
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: -935.080304795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1606 -2.1457 0.4890 2.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3067 -126.1967 -119.3935 7.2288 -6.7470 1.4473

JOB |

Energies

Energy Value Units
SCF Done: -935.080298095 Eh
Zero-point correction 0.271968 Eh
Thermal correction to Energy 0.290319 Eh
Thermal correction to Enthalpy 0.291263 Eh
Thermal correction to Gibbs Free Energy 0.222646 Eh
Sum of electronic and zero-point Energies -934.808330 Eh
Sum of electronic and thermal Energies -934.789980 Eh
Sum of electronic and thermal Enthalpies -934.789035 Eh
Sum of electronic and thermal Free Energies -934.857652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1217 -2.1906 -0.3647 2.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7282 -126.1377 -119.1842 -8.3333 -6.5170 -0.9401

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