GENERAL INFO

Title: 000221985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO4
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: -786.327921957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 -0.7551 -5.4161 5.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3377 -102.3061 -99.8456 -0.0434 17.9401 -1.6245

JOB |

Energies

Energy Value Units
SCF Done: -786.327900657 Eh
Zero-point correction 0.313528 Eh
Thermal correction to Energy 0.331908 Eh
Thermal correction to Enthalpy 0.332852 Eh
Thermal correction to Gibbs Free Energy 0.263034 Eh
Sum of electronic and zero-point Energies -786.014373 Eh
Sum of electronic and thermal Energies -785.995993 Eh
Sum of electronic and thermal Enthalpies -785.995049 Eh
Sum of electronic and thermal Free Energies -786.064866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 -2.1986 5.0079 5.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4512 -102.0523 -99.6530 -5.2277 17.5995 -0.3666

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