GENERAL INFO

Title: 000270810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172479
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: -632.316187920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9468 -1.7364 2.3620 3.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3932 -79.3221 -92.0041 1.3972 2.7743 1.1836

JOB |

Energies

Energy Value Units
SCF Done: -632.316229106 Eh
Zero-point correction 0.226095 Eh
Thermal correction to Energy 0.239318 Eh
Thermal correction to Enthalpy 0.240263 Eh
Thermal correction to Gibbs Free Energy 0.185856 Eh
Sum of electronic and zero-point Energies -632.090134 Eh
Sum of electronic and thermal Energies -632.076911 Eh
Sum of electronic and thermal Enthalpies -632.075967 Eh
Sum of electronic and thermal Free Energies -632.130373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1037 -2.7320 0.7039 3.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6391 -86.7764 -85.0529 -0.4448 2.8804 5.9018

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