GENERAL INFO

Title: 000286645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185413
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: -745.795925915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6266 2.7977 0.0007 7.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2221 -99.5588 -89.6505 -0.1447 0.0081 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -745.795969309 Eh
Zero-point correction 0.256561 Eh
Thermal correction to Energy 0.268538 Eh
Thermal correction to Enthalpy 0.269482 Eh
Thermal correction to Gibbs Free Energy 0.219146 Eh
Sum of electronic and zero-point Energies -745.539409 Eh
Sum of electronic and thermal Energies -745.527432 Eh
Sum of electronic and thermal Enthalpies -745.526487 Eh
Sum of electronic and thermal Free Energies -745.576824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5872 -2.8893 0.0000 7.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8215 -99.6373 -89.6499 -0.2948 -0.0003 0.0002

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