GENERAL INFO

Title: 000229312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141687
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: -669.442464280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8382 -0.7686 -0.2723 1.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5286 -82.3411 -90.7818 -6.1300 -2.4407 3.1466

JOB |

Energies

Energy Value Units
SCF Done: -669.442454518 Eh
Zero-point correction 0.223066 Eh
Thermal correction to Energy 0.237502 Eh
Thermal correction to Enthalpy 0.238446 Eh
Thermal correction to Gibbs Free Energy 0.180338 Eh
Sum of electronic and zero-point Energies -669.219389 Eh
Sum of electronic and thermal Energies -669.204953 Eh
Sum of electronic and thermal Enthalpies -669.204009 Eh
Sum of electronic and thermal Free Energies -669.262116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7775 0.8735 0.0093 1.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3722 -80.4345 -91.8359 7.0227 0.0516 0.0547

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