GENERAL INFO

Title: 000225176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134819
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: -745.783875804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 1.5506 1.5948 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7610 -97.6697 -92.2595 -11.8016 -3.6727 -7.1013

JOB |

Energies

Energy Value Units
SCF Done: -745.783874483 Eh
Zero-point correction 0.250691 Eh
Thermal correction to Energy 0.266645 Eh
Thermal correction to Enthalpy 0.267589 Eh
Thermal correction to Gibbs Free Energy 0.203367 Eh
Sum of electronic and zero-point Energies -745.533184 Eh
Sum of electronic and thermal Energies -745.517229 Eh
Sum of electronic and thermal Enthalpies -745.516285 Eh
Sum of electronic and thermal Free Energies -745.580508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 -1.6099 -1.5497 2.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8597 -98.3358 -91.8579 12.0444 3.4923 -7.0087

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