GENERAL INFO

Title: 000211584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126093
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: -611.483213825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8758 -1.9187 0.0505 2.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4341 -80.5229 -86.3583 -3.2237 -0.2313 -0.2331

JOB |

Energies

Energy Value Units
SCF Done: -611.483218745 Eh
Zero-point correction 0.230037 Eh
Thermal correction to Energy 0.242879 Eh
Thermal correction to Enthalpy 0.243823 Eh
Thermal correction to Gibbs Free Energy 0.189614 Eh
Sum of electronic and zero-point Energies -611.253182 Eh
Sum of electronic and thermal Energies -611.240340 Eh
Sum of electronic and thermal Enthalpies -611.239396 Eh
Sum of electronic and thermal Free Energies -611.293605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8081 -1.9488 0.0013 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2981 -80.9642 -86.3693 2.7499 -0.0029 -0.0030

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