GENERAL INFO

Title: 000124011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3 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: -1086.52792317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1142 -2.1439 1.9305 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5192 -121.4883 -122.1086 -6.8208 5.6425 -5.8127

JOB |

Energies

Energy Value Units
SCF Done: -1086.52788606 Eh
Zero-point correction 0.384226 Eh
Thermal correction to Energy 0.409150 Eh
Thermal correction to Enthalpy 0.410095 Eh
Thermal correction to Gibbs Free Energy 0.328689 Eh
Sum of electronic and zero-point Energies -1086.143661 Eh
Sum of electronic and thermal Energies -1086.118736 Eh
Sum of electronic and thermal Enthalpies -1086.117791 Eh
Sum of electronic and thermal Free Energies -1086.199198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 -2.1759 1.8601 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6276 -122.6548 -122.6177 -8.6253 6.1686 -5.1480

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