GENERAL INFO

Title: 000274347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.614735952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0773 0.5833 0.3863 2.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3108 -76.5742 -91.4542 -11.0672 -1.9836 3.4472

JOB |

Energies

Energy Value Units
SCF Done: -686.614728206 Eh
Zero-point correction 0.232546 Eh
Thermal correction to Energy 0.247653 Eh
Thermal correction to Enthalpy 0.248597 Eh
Thermal correction to Gibbs Free Energy 0.188812 Eh
Sum of electronic and zero-point Energies -686.382183 Eh
Sum of electronic and thermal Energies -686.367075 Eh
Sum of electronic and thermal Enthalpies -686.366131 Eh
Sum of electronic and thermal Free Energies -686.425916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0633 0.6450 0.3636 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5574 -75.8067 -92.0842 -11.1340 -0.6835 1.9317

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