GENERAL INFO

Title: 000257175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162002
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: -686.685104015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3563 -0.8952 -0.0922 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4010 -95.9653 -92.0543 5.3469 -1.8358 2.4482

JOB |

Energies

Energy Value Units
SCF Done: -686.685099907 Eh
Zero-point correction 0.234526 Eh
Thermal correction to Energy 0.249300 Eh
Thermal correction to Enthalpy 0.250244 Eh
Thermal correction to Gibbs Free Energy 0.191939 Eh
Sum of electronic and zero-point Energies -686.450574 Eh
Sum of electronic and thermal Energies -686.435800 Eh
Sum of electronic and thermal Enthalpies -686.434856 Eh
Sum of electronic and thermal Free Energies -686.493161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3362 0.9695 0.0553 3.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2069 -96.0849 -92.1287 -4.4402 1.5251 2.5739

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