GENERAL INFO

Title: 000028943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 2
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: -686.646608008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6503 -0.3584 -0.0328 1.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8342 -94.0120 -91.9665 27.8078 0.5202 -0.4375

JOB |

Energies

Energy Value Units
SCF Done: -686.646600213 Eh
Zero-point correction 0.234060 Eh
Thermal correction to Energy 0.249253 Eh
Thermal correction to Enthalpy 0.250197 Eh
Thermal correction to Gibbs Free Energy 0.190196 Eh
Sum of electronic and zero-point Energies -686.412540 Eh
Sum of electronic and thermal Energies -686.397347 Eh
Sum of electronic and thermal Enthalpies -686.396403 Eh
Sum of electronic and thermal Free Energies -686.456404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6461 -0.3784 0.0026 1.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0606 -94.7500 -91.9462 -27.6584 -0.0268 -0.0059

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