GENERAL INFO

Title: 000261414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.290150559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7592 -0.4387 0.3666 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0779 -91.3051 -81.5384 -7.0145 3.0809 1.2582

JOB |

Energies

Energy Value Units
SCF Done: -610.290109794 Eh
Zero-point correction 0.207352 Eh
Thermal correction to Energy 0.220740 Eh
Thermal correction to Enthalpy 0.221684 Eh
Thermal correction to Gibbs Free Energy 0.164166 Eh
Sum of electronic and zero-point Energies -610.082758 Eh
Sum of electronic and thermal Energies -610.069370 Eh
Sum of electronic and thermal Enthalpies -610.068426 Eh
Sum of electronic and thermal Free Energies -610.125944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5906 -0.7157 -0.6154 1.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1077 -88.8355 -80.7772 8.4407 2.6430 0.4815

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