GENERAL INFO

Title: 000133484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 10
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: -1406.70664091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6707 1.6166 -0.7720 1.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4900 -140.1689 -145.3135 3.4081 8.3948 -7.3561

JOB |

Energies

Energy Value Units
SCF Done: -1406.70651869 Eh
Zero-point correction 0.371729 Eh
Thermal correction to Energy 0.399025 Eh
Thermal correction to Enthalpy 0.399969 Eh
Thermal correction to Gibbs Free Energy 0.312419 Eh
Sum of electronic and zero-point Energies -1406.334789 Eh
Sum of electronic and thermal Energies -1406.307494 Eh
Sum of electronic and thermal Enthalpies -1406.306550 Eh
Sum of electronic and thermal Free Energies -1406.394100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5023 -0.6087 -1.0166 1.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7418 -179.8834 -143.2571 0.7241 6.4790 -3.2491

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