GENERAL INFO

Title: 000244729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149003
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: -610.241707262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 0.7899 -0.7743 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5275 -87.0681 -80.2902 -2.5782 2.2620 -5.0481

JOB |

Energies

Energy Value Units
SCF Done: -610.241702102 Eh
Zero-point correction 0.205945 Eh
Thermal correction to Energy 0.218638 Eh
Thermal correction to Enthalpy 0.219582 Eh
Thermal correction to Gibbs Free Energy 0.164982 Eh
Sum of electronic and zero-point Energies -610.035757 Eh
Sum of electronic and thermal Energies -610.023064 Eh
Sum of electronic and thermal Enthalpies -610.022120 Eh
Sum of electronic and thermal Free Energies -610.076720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2607 -0.8549 1.0912 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6244 -89.1714 -79.2081 2.3968 -2.8646 -3.1952

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