GENERAL INFO

Title: 000227936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.619968905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1459 -2.0082 0.8387 2.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1281 -86.4798 -96.9471 -1.4497 -2.0882 -7.3544

JOB |

Energies

Energy Value Units
SCF Done: -670.619948387 Eh
Zero-point correction 0.244269 Eh
Thermal correction to Energy 0.259980 Eh
Thermal correction to Enthalpy 0.260924 Eh
Thermal correction to Gibbs Free Energy 0.198179 Eh
Sum of electronic and zero-point Energies -670.375680 Eh
Sum of electronic and thermal Energies -670.359969 Eh
Sum of electronic and thermal Enthalpies -670.359024 Eh
Sum of electronic and thermal Free Energies -670.421769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 0.9848 1.7817 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2533 -96.6368 -86.2899 -2.4010 1.7240 7.4879

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