GENERAL INFO

Title: 000131338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 3
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: -727.250540712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7076 -3.2808 1.1209 3.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4994 -96.4541 -91.4560 9.0711 12.8356 7.4689

JOB |

Energies

Energy Value Units
SCF Done: -727.250540561 Eh
Zero-point correction 0.297458 Eh
Thermal correction to Energy 0.316253 Eh
Thermal correction to Enthalpy 0.317197 Eh
Thermal correction to Gibbs Free Energy 0.247353 Eh
Sum of electronic and zero-point Energies -726.953082 Eh
Sum of electronic and thermal Energies -726.934287 Eh
Sum of electronic and thermal Enthalpies -726.933343 Eh
Sum of electronic and thermal Free Energies -727.003188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7250 3.2591 -1.1574 3.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9748 -96.8849 -91.7123 -9.3484 -12.6884 7.6365

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