GENERAL INFO

Title: 000253016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158637
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: -860.354483951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2692 0.6526 -3.9836 4.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0115 -95.9815 -108.9309 2.3585 -3.8241 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -860.354459665 Eh
Zero-point correction 0.296568 Eh
Thermal correction to Energy 0.314874 Eh
Thermal correction to Enthalpy 0.315818 Eh
Thermal correction to Gibbs Free Energy 0.249957 Eh
Sum of electronic and zero-point Energies -860.057892 Eh
Sum of electronic and thermal Energies -860.039586 Eh
Sum of electronic and thermal Enthalpies -860.038642 Eh
Sum of electronic and thermal Free Energies -860.104503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6565 1.9668 -3.6891 4.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5246 -99.0191 -104.9546 2.9286 -7.5363 4.7880

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