GENERAL INFO

Title: 000292119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181355
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: -689.078604259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5355 -3.5908 -2.5291 4.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6575 -89.7792 -90.5392 -4.5187 -7.4073 4.2912

JOB |

Energies

Energy Value Units
SCF Done: -689.078547073 Eh
Zero-point correction 0.279351 Eh
Thermal correction to Energy 0.295589 Eh
Thermal correction to Enthalpy 0.296534 Eh
Thermal correction to Gibbs Free Energy 0.233136 Eh
Sum of electronic and zero-point Energies -688.799196 Eh
Sum of electronic and thermal Energies -688.782958 Eh
Sum of electronic and thermal Enthalpies -688.782013 Eh
Sum of electronic and thermal Free Energies -688.845411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4679 -4.2285 -1.2705 4.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0474 -87.6259 -92.9060 -7.8182 -5.8377 3.2765

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