GENERAL INFO

Title: 000179112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.836849794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6929 3.6493 1.0702 7.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3366 -85.4760 -90.5986 -18.3491 3.6401 -1.8882

JOB |

Energies

Energy Value Units
SCF Done: -802.836793680 Eh
Zero-point correction 0.316738 Eh
Thermal correction to Energy 0.335000 Eh
Thermal correction to Enthalpy 0.335944 Eh
Thermal correction to Gibbs Free Energy 0.271215 Eh
Sum of electronic and zero-point Energies -802.520055 Eh
Sum of electronic and thermal Energies -802.501794 Eh
Sum of electronic and thermal Enthalpies -802.500850 Eh
Sum of electronic and thermal Free Energies -802.565579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8199 2.5765 -1.2540 7.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8313 -90.0803 -90.4466 6.5284 0.9282 0.9482

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