GENERAL INFO

Title: 000296036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.449845968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7310 0.0001 0.0001 1.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1117 -79.3015 -106.8458 0.0006 0.0006 4.6363

JOB |

Energies

Energy Value Units
SCF Done: -669.449858414 Eh
Zero-point correction 0.223203 Eh
Thermal correction to Energy 0.237248 Eh
Thermal correction to Enthalpy 0.238192 Eh
Thermal correction to Gibbs Free Energy 0.182069 Eh
Sum of electronic and zero-point Energies -669.226655 Eh
Sum of electronic and thermal Energies -669.212610 Eh
Sum of electronic and thermal Enthalpies -669.211666 Eh
Sum of electronic and thermal Free Energies -669.267789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7305 0.0000 0.0000 1.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2793 -86.5275 -99.6195 0.0000 -0.0001 12.9735

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