GENERAL INFO

Title: 000296086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186508
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: -745.763703858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8040 -3.4519 0.0737 3.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8224 -97.4269 -94.2664 1.8373 5.9606 -0.5711

JOB |

Energies

Energy Value Units
SCF Done: -745.763729235 Eh
Zero-point correction 0.248672 Eh
Thermal correction to Energy 0.265029 Eh
Thermal correction to Enthalpy 0.265973 Eh
Thermal correction to Gibbs Free Energy 0.202852 Eh
Sum of electronic and zero-point Energies -745.515057 Eh
Sum of electronic and thermal Energies -745.498700 Eh
Sum of electronic and thermal Enthalpies -745.497756 Eh
Sum of electronic and thermal Free Energies -745.560877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6912 3.4689 -0.2324 3.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5766 -99.0308 -95.5297 -1.4269 -0.2113 -0.2945

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