GENERAL INFO

Title: 000220416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO
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: -556.208805396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6511 4.1067 0.9293 4.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1745 -69.8907 -82.7870 8.8134 -1.0487 0.4056

JOB |

Energies

Energy Value Units
SCF Done: -556.208808899 Eh
Zero-point correction 0.213845 Eh
Thermal correction to Energy 0.226523 Eh
Thermal correction to Enthalpy 0.227467 Eh
Thermal correction to Gibbs Free Energy 0.173887 Eh
Sum of electronic and zero-point Energies -555.994964 Eh
Sum of electronic and thermal Energies -555.982286 Eh
Sum of electronic and thermal Enthalpies -555.981342 Eh
Sum of electronic and thermal Free Energies -556.034922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5244 4.2186 0.7674 4.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3504 -69.5464 -82.7537 8.4387 -0.5391 0.1868

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