GENERAL INFO

Title: 000272490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.906673339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6367 0.3142 2.1237 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8629 -89.2436 -93.3950 -2.8110 5.5205 -5.3151

JOB |

Energies

Energy Value Units
SCF Done: -746.906693894 Eh
Zero-point correction 0.271200 Eh
Thermal correction to Energy 0.288444 Eh
Thermal correction to Enthalpy 0.289388 Eh
Thermal correction to Gibbs Free Energy 0.223233 Eh
Sum of electronic and zero-point Energies -746.635493 Eh
Sum of electronic and thermal Energies -746.618250 Eh
Sum of electronic and thermal Enthalpies -746.617306 Eh
Sum of electronic and thermal Free Energies -746.683461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6259 1.1771 1.8109 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2565 -91.5472 -92.6563 -0.3367 5.5027 -4.5269

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