GENERAL INFO

Title: 000203004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192664
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: -556.199920771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7452 1.7895 1.9692 3.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4663 -80.7305 -76.8146 9.8809 -2.6272 -2.2794

JOB |

Energies

Energy Value Units
SCF Done: -556.199923780 Eh
Zero-point correction 0.214740 Eh
Thermal correction to Energy 0.226206 Eh
Thermal correction to Enthalpy 0.227150 Eh
Thermal correction to Gibbs Free Energy 0.175252 Eh
Sum of electronic and zero-point Energies -555.985184 Eh
Sum of electronic and thermal Energies -555.973718 Eh
Sum of electronic and thermal Enthalpies -555.972773 Eh
Sum of electronic and thermal Free Energies -556.024672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7005 -1.7730 2.0226 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7675 -81.1106 -77.0374 9.5711 2.5142 2.4181

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