GENERAL INFO

Title: 000273116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO6
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: -971.160874952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0167 -0.9109 -2.8081 5.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1319 -106.6165 -112.2485 24.6622 12.7095 -1.7575

JOB |

Energies

Energy Value Units
SCF Done: -971.160820837 Eh
Zero-point correction 0.264514 Eh
Thermal correction to Energy 0.281253 Eh
Thermal correction to Enthalpy 0.282198 Eh
Thermal correction to Gibbs Free Energy 0.221083 Eh
Sum of electronic and zero-point Energies -970.896307 Eh
Sum of electronic and thermal Energies -970.879567 Eh
Sum of electronic and thermal Enthalpies -970.878623 Eh
Sum of electronic and thermal Free Energies -970.939738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4499 3.0919 -2.1257 5.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9470 -128.2543 -110.1478 26.9075 -7.3327 2.7942

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