GENERAL INFO

Title: 000189286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117059
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: -727.260365267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 -2.8151 -2.7558 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7926 -110.5434 -89.1371 -4.4938 1.1525 -9.6787

JOB |

Energies

Energy Value Units
SCF Done: -727.260395889 Eh
Zero-point correction 0.296701 Eh
Thermal correction to Energy 0.315024 Eh
Thermal correction to Enthalpy 0.315969 Eh
Thermal correction to Gibbs Free Energy 0.246224 Eh
Sum of electronic and zero-point Energies -726.963695 Eh
Sum of electronic and thermal Energies -726.945371 Eh
Sum of electronic and thermal Enthalpies -726.944427 Eh
Sum of electronic and thermal Free Energies -727.014172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4793 -2.5771 2.9597 3.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5460 -108.3749 -91.2428 6.3598 -0.2864 11.4528

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