GENERAL INFO

Title: 000133177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -975.945469341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 -4.6483 -0.0302 4.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4625 -114.2804 -119.8491 7.3574 -11.1480 -8.8187

JOB |

Energies

Energy Value Units
SCF Done: -975.945355419 Eh
Zero-point correction 0.351638 Eh
Thermal correction to Energy 0.373050 Eh
Thermal correction to Enthalpy 0.373994 Eh
Thermal correction to Gibbs Free Energy 0.297107 Eh
Sum of electronic and zero-point Energies -975.593717 Eh
Sum of electronic and thermal Energies -975.572306 Eh
Sum of electronic and thermal Enthalpies -975.571362 Eh
Sum of electronic and thermal Free Energies -975.648248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6563 4.1896 1.9044 4.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0772 -121.4777 -112.1379 1.2456 11.7422 9.6798

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