GENERAL INFO

Title: 000230650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.916047432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 -1.9042 -0.5510 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4869 -96.8232 -105.1363 -5.1345 11.8429 3.6134

JOB |

Energies

Energy Value Units
SCF Done: -820.916075636 Eh
Zero-point correction 0.254812 Eh
Thermal correction to Energy 0.271767 Eh
Thermal correction to Enthalpy 0.272711 Eh
Thermal correction to Gibbs Free Energy 0.207298 Eh
Sum of electronic and zero-point Energies -820.661263 Eh
Sum of electronic and thermal Energies -820.644308 Eh
Sum of electronic and thermal Enthalpies -820.643364 Eh
Sum of electronic and thermal Free Energies -820.708777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9023 -0.9173 -1.6942 2.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1095 -107.3233 -98.9219 -6.6308 4.3667 5.3584

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