GENERAL INFO

Title: 000220570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133331
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: -687.742114450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2223 -0.9813 -1.1990 6.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9630 -85.4667 -91.8746 2.8420 -7.0889 1.8941

JOB |

Energies

Energy Value Units
SCF Done: -687.742094122 Eh
Zero-point correction 0.255482 Eh
Thermal correction to Energy 0.270217 Eh
Thermal correction to Enthalpy 0.271161 Eh
Thermal correction to Gibbs Free Energy 0.211774 Eh
Sum of electronic and zero-point Energies -687.486612 Eh
Sum of electronic and thermal Energies -687.471878 Eh
Sum of electronic and thermal Enthalpies -687.470933 Eh
Sum of electronic and thermal Free Energies -687.530320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2150 1.2150 1.0097 6.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2697 -84.9529 -92.4924 -1.0108 7.8654 0.3406

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