GENERAL INFO

Title: 000192062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114750
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: -727.329269690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5286 -0.0621 -2.0895 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8426 -93.6146 -93.4156 1.3494 6.0540 -5.1624

JOB |

Energies

Energy Value Units
SCF Done: -727.329192765 Eh
Zero-point correction 0.298051 Eh
Thermal correction to Energy 0.315510 Eh
Thermal correction to Enthalpy 0.316454 Eh
Thermal correction to Gibbs Free Energy 0.251327 Eh
Sum of electronic and zero-point Energies -727.031142 Eh
Sum of electronic and thermal Energies -727.013683 Eh
Sum of electronic and thermal Enthalpies -727.012738 Eh
Sum of electronic and thermal Free Energies -727.077866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4819 -0.8927 1.9271 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3538 -89.9310 -96.5002 3.1281 -4.1087 -5.3073

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