GENERAL INFO

Title: 000226649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143840
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: -820.932285259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5233 -1.2836 -3.9256 5.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9294 -128.2907 -102.3108 4.8753 0.0296 0.8116

JOB |

Energies

Energy Value Units
SCF Done: -820.932392324 Eh
Zero-point correction 0.256370 Eh
Thermal correction to Energy 0.271215 Eh
Thermal correction to Enthalpy 0.272159 Eh
Thermal correction to Gibbs Free Energy 0.213797 Eh
Sum of electronic and zero-point Energies -820.676022 Eh
Sum of electronic and thermal Energies -820.661178 Eh
Sum of electronic and thermal Enthalpies -820.660234 Eh
Sum of electronic and thermal Free Energies -820.718596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6024 0.7384 3.9939 5.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2256 -126.6511 -102.3923 -8.5254 -0.5015 0.0738

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