GENERAL INFO

Title: 000282990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.419508541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8922 0.1370 -3.1893 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5218 -70.9134 -78.9463 -2.9253 3.6277 9.9660

JOB |

Energies

Energy Value Units
SCF Done: -557.419517481 Eh
Zero-point correction 0.235712 Eh
Thermal correction to Energy 0.248835 Eh
Thermal correction to Enthalpy 0.249779 Eh
Thermal correction to Gibbs Free Energy 0.197298 Eh
Sum of electronic and zero-point Energies -557.183806 Eh
Sum of electronic and thermal Energies -557.170683 Eh
Sum of electronic and thermal Enthalpies -557.169739 Eh
Sum of electronic and thermal Free Energies -557.222220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5999 1.1381 -3.1489 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2620 -74.6436 -82.2731 -3.8701 -3.3658 8.3130

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