GENERAL INFO

Title: 000227703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142969
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: -820.926363519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6202 4.3489 -1.0076 5.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4079 -79.9825 -101.6872 -8.9450 0.4970 -1.5235

JOB |

Energies

Energy Value Units
SCF Done: -820.926345911 Eh
Zero-point correction 0.251903 Eh
Thermal correction to Energy 0.270329 Eh
Thermal correction to Enthalpy 0.271273 Eh
Thermal correction to Gibbs Free Energy 0.202832 Eh
Sum of electronic and zero-point Energies -820.674443 Eh
Sum of electronic and thermal Energies -820.656017 Eh
Sum of electronic and thermal Enthalpies -820.655073 Eh
Sum of electronic and thermal Free Energies -820.723514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3169 -4.9729 0.5776 5.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3635 -75.8171 -101.5495 2.3968 -0.4966 -1.0927

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