GENERAL INFO

Title: 000233817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138467
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: -689.081580264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0143 2.7305 1.2709 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4399 -93.7279 -98.2859 -4.9794 1.7745 10.3981

JOB |

Energies

Energy Value Units
SCF Done: -689.081620720 Eh
Zero-point correction 0.280593 Eh
Thermal correction to Energy 0.296166 Eh
Thermal correction to Enthalpy 0.297110 Eh
Thermal correction to Gibbs Free Energy 0.236003 Eh
Sum of electronic and zero-point Energies -688.801028 Eh
Sum of electronic and thermal Energies -688.785455 Eh
Sum of electronic and thermal Enthalpies -688.784511 Eh
Sum of electronic and thermal Free Energies -688.845618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7607 2.9449 -1.1658 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5746 -92.8189 -99.7882 5.9499 1.6653 -9.5406

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