GENERAL INFO

Title: 000269939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174040
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: -687.766863630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 7.0455 0.0001 7.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2885 -97.9758 -89.7515 -0.0069 -17.0565 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -687.766819916 Eh
Zero-point correction 0.254361 Eh
Thermal correction to Energy 0.270600 Eh
Thermal correction to Enthalpy 0.271544 Eh
Thermal correction to Gibbs Free Energy 0.208180 Eh
Sum of electronic and zero-point Energies -687.512459 Eh
Sum of electronic and thermal Energies -687.496220 Eh
Sum of electronic and thermal Enthalpies -687.495276 Eh
Sum of electronic and thermal Free Energies -687.558640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 7.0455 -0.0001 7.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2203 -99.2536 -91.8220 0.0030 -18.9237 -0.0003

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