GENERAL INFO

Title: 000223389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3
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: -745.787177105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2278 1.5063 1.6052 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0804 -97.3302 -96.5900 -4.4317 -2.0177 -0.5895

JOB |

Energies

Energy Value Units
SCF Done: -745.787151375 Eh
Zero-point correction 0.249788 Eh
Thermal correction to Energy 0.265902 Eh
Thermal correction to Enthalpy 0.266846 Eh
Thermal correction to Gibbs Free Energy 0.203881 Eh
Sum of electronic and zero-point Energies -745.537364 Eh
Sum of electronic and thermal Energies -745.521249 Eh
Sum of electronic and thermal Enthalpies -745.520305 Eh
Sum of electronic and thermal Free Energies -745.583271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 2.0773 -0.7348 2.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1932 -97.5030 -96.2431 5.5095 0.3441 0.1176

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