GENERAL INFO

Title: 000268766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO5
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: -860.386884031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2550 -1.9796 5.9299 6.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0625 -110.7375 -103.8929 3.2850 -3.7875 4.6706

JOB |

Energies

Energy Value Units
SCF Done: -860.386932113 Eh
Zero-point correction 0.295131 Eh
Thermal correction to Energy 0.314777 Eh
Thermal correction to Enthalpy 0.315721 Eh
Thermal correction to Gibbs Free Energy 0.245287 Eh
Sum of electronic and zero-point Energies -860.091801 Eh
Sum of electronic and thermal Energies -860.072156 Eh
Sum of electronic and thermal Enthalpies -860.071211 Eh
Sum of electronic and thermal Free Energies -860.141645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0379 -1.2101 -5.9193 6.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4819 -110.3019 -105.2252 3.2204 -1.9201 -5.8585

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