GENERAL INFO

Title: 000227716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142958
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: -669.380169949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8113 0.2403 -0.4214 1.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5278 -100.8774 -84.7837 0.4983 -3.4646 -2.4035

JOB |

Energies

Energy Value Units
SCF Done: -669.380154493 Eh
Zero-point correction 0.224713 Eh
Thermal correction to Energy 0.237364 Eh
Thermal correction to Enthalpy 0.238308 Eh
Thermal correction to Gibbs Free Energy 0.184388 Eh
Sum of electronic and zero-point Energies -669.155441 Eh
Sum of electronic and thermal Energies -669.142791 Eh
Sum of electronic and thermal Enthalpies -669.141846 Eh
Sum of electronic and thermal Free Energies -669.195767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8117 -0.1787 0.4487 1.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3151 -101.1557 -84.5309 -0.5213 3.4301 -1.0835

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