GENERAL INFO

Title: 000185872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 6
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: -935.448442029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2210 -1.3957 0.5697 1.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0710 -141.1471 -107.9512 2.4980 0.9932 0.6668

JOB |

Energies

Energy Value Units
SCF Done: -935.448372729 Eh
Zero-point correction 0.298052 Eh
Thermal correction to Energy 0.318347 Eh
Thermal correction to Enthalpy 0.319292 Eh
Thermal correction to Gibbs Free Energy 0.248724 Eh
Sum of electronic and zero-point Energies -935.150320 Eh
Sum of electronic and thermal Energies -935.130025 Eh
Sum of electronic and thermal Enthalpies -935.129081 Eh
Sum of electronic and thermal Free Energies -935.199648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -1.8197 0.1070 1.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1404 -131.3766 -108.9597 -19.2864 8.9740 5.1992

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