GENERAL INFO

Title: 000017654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -611.476913935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0781 -2.2089 -0.8916 2.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6152 -68.3269 -86.3606 -12.8000 0.5348 1.3495

JOB |

Energies

Energy Value Units
SCF Done: -611.476950542 Eh
Zero-point correction 0.231194 Eh
Thermal correction to Energy 0.244751 Eh
Thermal correction to Enthalpy 0.245695 Eh
Thermal correction to Gibbs Free Energy 0.190842 Eh
Sum of electronic and zero-point Energies -611.245757 Eh
Sum of electronic and thermal Energies -611.232199 Eh
Sum of electronic and thermal Enthalpies -611.231255 Eh
Sum of electronic and thermal Free Energies -611.286108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1728 2.1028 1.0195 2.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4868 -69.5775 -86.1993 13.2075 0.2736 2.2622

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