GENERAL INFO

Title: 000266596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.327507422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1235 1.4523 -0.5901 2.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1927 -75.2617 -86.1326 4.2680 -1.4804 1.4510

JOB |

Energies

Energy Value Units
SCF Done: -631.327517367 Eh
Zero-point correction 0.216771 Eh
Thermal correction to Energy 0.230626 Eh
Thermal correction to Enthalpy 0.231570 Eh
Thermal correction to Gibbs Free Energy 0.176731 Eh
Sum of electronic and zero-point Energies -631.110747 Eh
Sum of electronic and thermal Energies -631.096891 Eh
Sum of electronic and thermal Enthalpies -631.095947 Eh
Sum of electronic and thermal Free Energies -631.150787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1299 -1.4909 0.4553 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9973 -75.6825 -85.8137 -4.3431 1.0349 2.3887

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