GENERAL INFO

Title: 000233224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.302011354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9188 0.9132 -1.9944 4.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5303 -85.0073 -83.3185 6.2551 -2.1528 1.4926

JOB |

Energies

Energy Value Units
SCF Done: -632.302018800 Eh
Zero-point correction 0.225153 Eh
Thermal correction to Energy 0.238164 Eh
Thermal correction to Enthalpy 0.239108 Eh
Thermal correction to Gibbs Free Energy 0.184807 Eh
Sum of electronic and zero-point Energies -632.076866 Eh
Sum of electronic and thermal Energies -632.063855 Eh
Sum of electronic and thermal Enthalpies -632.062911 Eh
Sum of electronic and thermal Free Energies -632.117212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0350 1.7387 0.9253 4.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6054 -86.8472 -82.9111 -7.5422 2.0639 0.4936

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