GENERAL INFO

Title: 000218306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.492810210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9525 -1.2044 -0.6753 3.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1907 -102.9007 -97.6822 -5.4330 -1.4700 -3.4835

JOB |

Energies

Energy Value Units
SCF Done: -707.492852059 Eh
Zero-point correction 0.230009 Eh
Thermal correction to Energy 0.244543 Eh
Thermal correction to Enthalpy 0.245487 Eh
Thermal correction to Gibbs Free Energy 0.187476 Eh
Sum of electronic and zero-point Energies -707.262843 Eh
Sum of electronic and thermal Energies -707.248309 Eh
Sum of electronic and thermal Enthalpies -707.247365 Eh
Sum of electronic and thermal Free Energies -707.305376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9800 -1.3204 0.0062 3.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6479 -104.3039 -95.9709 6.5896 -0.0277 -0.0006

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