GENERAL INFO

Title: 000248481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150547
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: -611.511840693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6076 0.9281 -1.7291 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8958 -82.8016 -82.1019 -2.4785 -1.8934 -1.7520

JOB |

Energies

Energy Value Units
SCF Done: -611.511815006 Eh
Zero-point correction 0.229778 Eh
Thermal correction to Energy 0.243376 Eh
Thermal correction to Enthalpy 0.244320 Eh
Thermal correction to Gibbs Free Energy 0.190028 Eh
Sum of electronic and zero-point Energies -611.282037 Eh
Sum of electronic and thermal Energies -611.268439 Eh
Sum of electronic and thermal Enthalpies -611.267495 Eh
Sum of electronic and thermal Free Energies -611.321787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5455 -1.7247 0.9736 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3122 -81.2869 -83.1979 1.6185 3.2606 -1.0687

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