GENERAL INFO

Title: 000249856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2
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: -689.079645658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5743 -2.9347 0.8546 3.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7899 -94.8389 -100.8825 1.8855 1.4721 -9.2093

JOB |

Energies

Energy Value Units
SCF Done: -689.079645024 Eh
Zero-point correction 0.281034 Eh
Thermal correction to Energy 0.296339 Eh
Thermal correction to Enthalpy 0.297283 Eh
Thermal correction to Gibbs Free Energy 0.237809 Eh
Sum of electronic and zero-point Energies -688.798611 Eh
Sum of electronic and thermal Energies -688.783307 Eh
Sum of electronic and thermal Enthalpies -688.782362 Eh
Sum of electronic and thermal Free Energies -688.841836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 -3.0334 -0.9782 3.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5301 -96.0310 -100.3023 -1.3896 0.6240 9.2613

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