GENERAL INFO

Title: 000289239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183536
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: -556.198043835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8654 0.5958 -0.0467 1.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7311 -75.4575 -79.8669 -2.8526 -0.0953 -0.5507

JOB |

Energies

Energy Value Units
SCF Done: -556.198055871 Eh
Zero-point correction 0.213510 Eh
Thermal correction to Energy 0.225420 Eh
Thermal correction to Enthalpy 0.226364 Eh
Thermal correction to Gibbs Free Energy 0.174799 Eh
Sum of electronic and zero-point Energies -555.984546 Eh
Sum of electronic and thermal Energies -555.972636 Eh
Sum of electronic and thermal Enthalpies -555.971692 Eh
Sum of electronic and thermal Free Energies -556.023257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8638 0.5997 -0.0096 1.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0018 -75.3933 -79.9452 2.7576 -0.0182 0.0484

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