GENERAL INFO

Title: 000257233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO5
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: -861.549172979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9124 0.5573 -4.2177 4.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7466 -86.3560 -110.3351 0.9836 -5.3112 -0.5899

JOB |

Energies

Energy Value Units
SCF Done: -861.549175322 Eh
Zero-point correction 0.314702 Eh
Thermal correction to Energy 0.336388 Eh
Thermal correction to Enthalpy 0.337332 Eh
Thermal correction to Gibbs Free Energy 0.262104 Eh
Sum of electronic and zero-point Energies -861.234474 Eh
Sum of electronic and thermal Energies -861.212788 Eh
Sum of electronic and thermal Enthalpies -861.211843 Eh
Sum of electronic and thermal Free Energies -861.287072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8780 -0.7402 4.1968 4.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6407 -86.3996 -110.6985 -1.4897 5.2531 0.4491

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