GENERAL INFO

Title: 000267152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165353
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: -686.556386742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9608 1.1441 0.2414 9.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4687 -82.8410 -88.4992 -8.0817 0.8984 1.2382

JOB |

Energies

Energy Value Units
SCF Done: -686.556396906 Eh
Zero-point correction 0.234735 Eh
Thermal correction to Energy 0.248771 Eh
Thermal correction to Enthalpy 0.249716 Eh
Thermal correction to Gibbs Free Energy 0.193894 Eh
Sum of electronic and zero-point Energies -686.321662 Eh
Sum of electronic and thermal Energies -686.307626 Eh
Sum of electronic and thermal Enthalpies -686.306681 Eh
Sum of electronic and thermal Free Energies -686.362503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9438 1.2922 0.0304 9.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5351 -82.9158 -88.7433 -8.4319 2.2795 0.6453

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