GENERAL INFO

Title: 000268668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164241
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: -707.447026290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0924 -4.5080 1.0802 7.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4419 -106.6637 -85.4621 5.8011 -0.5398 6.4569

JOB |

Energies

Energy Value Units
SCF Done: -707.447026290 Eh
Zero-point correction 0.227525 Eh
Thermal correction to Energy 0.242298 Eh
Thermal correction to Enthalpy 0.243242 Eh
Thermal correction to Gibbs Free Energy 0.185321 Eh
Sum of electronic and zero-point Energies -707.219501 Eh
Sum of electronic and thermal Energies -707.204728 Eh
Sum of electronic and thermal Enthalpies -707.203784 Eh
Sum of electronic and thermal Free Energies -707.261705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9623 -4.6730 1.1053 7.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6283 -107.8213 -85.5982 6.2773 -0.3225 6.7939

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