GENERAL INFO

Title: 000023660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 1
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: -556.210365841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2948 -3.9193 -0.7236 4.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1572 -76.7262 -77.0350 -15.1840 -3.3389 5.0382

JOB |

Energies

Energy Value Units
SCF Done: -556.210395588 Eh
Zero-point correction 0.213484 Eh
Thermal correction to Energy 0.226252 Eh
Thermal correction to Enthalpy 0.227196 Eh
Thermal correction to Gibbs Free Energy 0.172423 Eh
Sum of electronic and zero-point Energies -555.996912 Eh
Sum of electronic and thermal Energies -555.984144 Eh
Sum of electronic and thermal Enthalpies -555.983200 Eh
Sum of electronic and thermal Free Energies -556.037973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4869 3.8414 0.7689 4.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0894 -75.2877 -80.0230 -14.0835 -2.7867 -2.8795

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