GENERAL INFO

Title: 000295909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O5
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: -954.947497958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7204 -0.4661 -1.1167 1.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0960 -103.7130 -123.9566 3.4131 -5.2245 -4.1553

JOB |

Energies

Energy Value Units
SCF Done: -954.947485711 Eh
Zero-point correction 0.339022 Eh
Thermal correction to Energy 0.362449 Eh
Thermal correction to Enthalpy 0.363393 Eh
Thermal correction to Gibbs Free Energy 0.280885 Eh
Sum of electronic and zero-point Energies -954.608463 Eh
Sum of electronic and thermal Energies -954.585037 Eh
Sum of electronic and thermal Enthalpies -954.584093 Eh
Sum of electronic and thermal Free Energies -954.666601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7817 0.4765 1.0706 1.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6073 -102.2925 -123.0917 -4.9453 8.2867 -3.9908

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