GENERAL INFO

Title: 000151499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -610.316976920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0890 5.0174 0.4049 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7793 -86.9202 -84.3871 -15.5225 -2.0388 0.0969

JOB |

Energies

Energy Value Units
SCF Done: -610.316959627 Eh
Zero-point correction 0.208052 Eh
Thermal correction to Energy 0.220835 Eh
Thermal correction to Enthalpy 0.221779 Eh
Thermal correction to Gibbs Free Energy 0.166997 Eh
Sum of electronic and zero-point Energies -610.108907 Eh
Sum of electronic and thermal Energies -610.096125 Eh
Sum of electronic and thermal Enthalpies -610.095181 Eh
Sum of electronic and thermal Free Energies -610.149962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5850 4.7766 -0.4506 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2025 -84.4425 -84.3762 16.9703 -2.1340 -0.3074

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