GENERAL INFO

Title: 000228359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142405
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: -687.742154392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6262 -2.0152 1.5195 7.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1036 -88.1491 -88.8354 3.5948 -4.9380 -0.8187

JOB |

Energies

Energy Value Units
SCF Done: -687.742118332 Eh
Zero-point correction 0.255402 Eh
Thermal correction to Energy 0.270998 Eh
Thermal correction to Enthalpy 0.271942 Eh
Thermal correction to Gibbs Free Energy 0.209571 Eh
Sum of electronic and zero-point Energies -687.486716 Eh
Sum of electronic and thermal Energies -687.471120 Eh
Sum of electronic and thermal Enthalpies -687.470176 Eh
Sum of electronic and thermal Free Energies -687.532547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6002 2.5806 -0.2132 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7383 -87.6938 -89.3458 6.7472 1.5074 -0.4487

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