GENERAL INFO

Title: 000226031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134181
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: -556.174878946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2117 -0.6200 0.0841 0.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5215 -66.6479 -79.7733 -0.0016 -0.4610 0.3086

JOB |

Energies

Energy Value Units
SCF Done: -556.174821807 Eh
Zero-point correction 0.213891 Eh
Thermal correction to Energy 0.224977 Eh
Thermal correction to Enthalpy 0.225922 Eh
Thermal correction to Gibbs Free Energy 0.176897 Eh
Sum of electronic and zero-point Energies -555.960930 Eh
Sum of electronic and thermal Energies -555.949844 Eh
Sum of electronic and thermal Enthalpies -555.948900 Eh
Sum of electronic and thermal Free Energies -555.997925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1920 0.6293 0.0577 0.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4782 -66.6628 -79.7526 -0.0949 0.2492 -0.7203

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