GENERAL INFO

Title: 000258388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.477274334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9328 3.7096 0.0200 6.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3178 -86.7708 -86.8119 -10.2520 -0.0277 -0.1534

JOB |

Energies

Energy Value Units
SCF Done: -611.477269071 Eh
Zero-point correction 0.230120 Eh
Thermal correction to Energy 0.243575 Eh
Thermal correction to Enthalpy 0.244520 Eh
Thermal correction to Gibbs Free Energy 0.189913 Eh
Sum of electronic and zero-point Energies -611.247149 Eh
Sum of electronic and thermal Energies -611.233694 Eh
Sum of electronic and thermal Enthalpies -611.232750 Eh
Sum of electronic and thermal Free Energies -611.287356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8866 3.7380 -0.5885 6.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0742 -86.7610 -86.8697 10.0877 -2.0419 0.1828

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