GENERAL INFO

Title: 000268473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164399
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: -786.466002085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2488 -0.3735 2.9419 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5841 -94.4103 -99.2054 3.3802 -5.6817 5.5286

JOB |

Energies

Energy Value Units
SCF Done: -786.465975448 Eh
Zero-point correction 0.311835 Eh
Thermal correction to Energy 0.331561 Eh
Thermal correction to Enthalpy 0.332505 Eh
Thermal correction to Gibbs Free Energy 0.261938 Eh
Sum of electronic and zero-point Energies -786.154140 Eh
Sum of electronic and thermal Energies -786.134415 Eh
Sum of electronic and thermal Enthalpies -786.133471 Eh
Sum of electronic and thermal Free Energies -786.204038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2007 -0.5816 -2.9279 3.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7316 -91.4956 -102.4153 -1.5272 6.6859 2.8977

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