GENERAL INFO

Title: 000085170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 8
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: -1126.26471798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9554 6.6736 -0.4381 6.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1807 -113.1731 -129.2353 -10.8834 -0.2232 7.0041

JOB |

Energies

Energy Value Units
SCF Done: -1126.26465847 Eh
Zero-point correction 0.357480 Eh
Thermal correction to Energy 0.382080 Eh
Thermal correction to Enthalpy 0.383024 Eh
Thermal correction to Gibbs Free Energy 0.301217 Eh
Sum of electronic and zero-point Energies -1125.907179 Eh
Sum of electronic and thermal Energies -1125.882578 Eh
Sum of electronic and thermal Enthalpies -1125.881634 Eh
Sum of electronic and thermal Free Energies -1125.963442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4903 4.4777 -4.8347 6.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9262 -116.2761 -130.1795 -10.7952 7.7632 -5.6410

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