GENERAL INFO

Title: 000233272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.580055958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1262 -2.5641 -0.3429 4.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7306 -82.9378 -87.3623 0.8520 -0.2517 0.6688

JOB |

Energies

Energy Value Units
SCF Done: -632.580087359 Eh
Zero-point correction 0.238609 Eh
Thermal correction to Energy 0.253339 Eh
Thermal correction to Enthalpy 0.254283 Eh
Thermal correction to Gibbs Free Energy 0.197404 Eh
Sum of electronic and zero-point Energies -632.341479 Eh
Sum of electronic and thermal Energies -632.326749 Eh
Sum of electronic and thermal Enthalpies -632.325805 Eh
Sum of electronic and thermal Free Energies -632.382683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1407 2.5698 0.0078 4.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9821 -82.8509 -87.4632 -0.6943 0.0813 0.0338

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