GENERAL INFO

Title: 000292519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181069
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: -786.402984880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6386 0.9441 3.2723 3.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3951 -86.6831 -105.7904 1.2145 2.3616 0.7670

JOB |

Energies

Energy Value Units
SCF Done: -786.403037005 Eh
Zero-point correction 0.311830 Eh
Thermal correction to Energy 0.330963 Eh
Thermal correction to Enthalpy 0.331907 Eh
Thermal correction to Gibbs Free Energy 0.262933 Eh
Sum of electronic and zero-point Energies -786.091207 Eh
Sum of electronic and thermal Energies -786.072074 Eh
Sum of electronic and thermal Enthalpies -786.071130 Eh
Sum of electronic and thermal Free Energies -786.140104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3360 -0.8704 -3.3369 3.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1064 -86.7463 -107.3536 -1.1653 -0.3624 0.9796

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