GENERAL INFO

Title: 000220582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2
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: -687.744754111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2945 -0.1385 -1.3862 6.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3531 -87.4567 -92.5670 -7.8355 -8.5857 -3.5930

JOB |

Energies

Energy Value Units
SCF Done: -687.744793333 Eh
Zero-point correction 0.255107 Eh
Thermal correction to Energy 0.270652 Eh
Thermal correction to Enthalpy 0.271596 Eh
Thermal correction to Gibbs Free Energy 0.209936 Eh
Sum of electronic and zero-point Energies -687.489686 Eh
Sum of electronic and thermal Energies -687.474141 Eh
Sum of electronic and thermal Enthalpies -687.473197 Eh
Sum of electronic and thermal Free Energies -687.534857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3240 0.1257 1.2479 6.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5631 -88.7762 -88.8717 6.2090 -5.1361 3.5179

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