GENERAL INFO

Title: 000220473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133412
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: -687.863242195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1505 -3.4475 0.2579 3.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5233 -87.0372 -91.1968 0.3291 -1.0599 0.5219

JOB |

Energies

Energy Value Units
SCF Done: -687.863244021 Eh
Zero-point correction 0.253379 Eh
Thermal correction to Energy 0.268491 Eh
Thermal correction to Enthalpy 0.269435 Eh
Thermal correction to Gibbs Free Energy 0.209271 Eh
Sum of electronic and zero-point Energies -687.609865 Eh
Sum of electronic and thermal Energies -687.594753 Eh
Sum of electronic and thermal Enthalpies -687.593809 Eh
Sum of electronic and thermal Free Energies -687.653973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1650 -3.4183 0.4827 3.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2581 -87.0577 -91.3930 0.1411 -0.1354 0.6991

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