GENERAL INFO

Title: 000209745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1
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: -688.822906335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5877 -3.5819 -0.3179 3.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7016 -88.2586 -100.3336 11.3072 0.2124 -0.1672

JOB |

Energies

Energy Value Units
SCF Done: -688.822898784 Eh
Zero-point correction 0.263839 Eh
Thermal correction to Energy 0.279340 Eh
Thermal correction to Enthalpy 0.280284 Eh
Thermal correction to Gibbs Free Energy 0.220319 Eh
Sum of electronic and zero-point Energies -688.559059 Eh
Sum of electronic and thermal Energies -688.543559 Eh
Sum of electronic and thermal Enthalpies -688.542615 Eh
Sum of electronic and thermal Free Energies -688.602580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6768 -3.5517 0.4531 3.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4599 -88.8941 -100.3342 -10.2663 0.4754 -0.2297

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