GENERAL INFO

Title: 000264241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163228
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: -745.787721352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0104 1.8111 3.0161 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7393 -97.2747 -93.8408 -10.2742 5.8055 5.8932

JOB |

Energies

Energy Value Units
SCF Done: -745.787656059 Eh
Zero-point correction 0.249629 Eh
Thermal correction to Energy 0.265498 Eh
Thermal correction to Enthalpy 0.266442 Eh
Thermal correction to Gibbs Free Energy 0.204496 Eh
Sum of electronic and zero-point Energies -745.538027 Eh
Sum of electronic and thermal Energies -745.522158 Eh
Sum of electronic and thermal Enthalpies -745.521214 Eh
Sum of electronic and thermal Free Energies -745.583160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3203 2.7907 -1.9658 3.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5655 -94.7285 -99.3256 6.2404 7.5489 -6.5438

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