GENERAL INFO

Title: 000296087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186500
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: -670.636580477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8038 2.1607 0.0403 2.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0769 -97.2033 -90.2834 2.4814 -2.7581 -1.8918

JOB |

Energies

Energy Value Units
SCF Done: -670.636567339 Eh
Zero-point correction 0.243634 Eh
Thermal correction to Energy 0.259303 Eh
Thermal correction to Enthalpy 0.260247 Eh
Thermal correction to Gibbs Free Energy 0.199635 Eh
Sum of electronic and zero-point Energies -670.392934 Eh
Sum of electronic and thermal Energies -670.377265 Eh
Sum of electronic and thermal Enthalpies -670.376320 Eh
Sum of electronic and thermal Free Energies -670.436932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9238 2.0463 -0.1904 2.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7446 -98.0718 -90.2100 -0.0340 -0.4181 -0.0740

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