GENERAL INFO

Title: 000052030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.241424584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9314 1.3737 -0.2328 14.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.3824 -90.2443 -75.8989 4.6018 2.2356 -7.4236

JOB |

Energies

Energy Value Units
SCF Done: -687.241395264 Eh
Zero-point correction 0.263401 Eh
Thermal correction to Energy 0.278692 Eh
Thermal correction to Enthalpy 0.279636 Eh
Thermal correction to Gibbs Free Energy 0.219192 Eh
Sum of electronic and zero-point Energies -686.977994 Eh
Sum of electronic and thermal Energies -686.962703 Eh
Sum of electronic and thermal Enthalpies -686.961759 Eh
Sum of electronic and thermal Free Energies -687.022204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0526 -1.7930 0.6419 13.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5284 -93.7445 -72.8381 -1.2835 0.1168 0.6070

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