GENERAL INFO

Title: 000107475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85016
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: -727.341618119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 0.9940 3.6177 3.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4577 -86.8713 -92.0180 2.5688 -2.9244 0.8348

JOB |

Energies

Energy Value Units
SCF Done: -727.341633542 Eh
Zero-point correction 0.297068 Eh
Thermal correction to Energy 0.315696 Eh
Thermal correction to Enthalpy 0.316640 Eh
Thermal correction to Gibbs Free Energy 0.248855 Eh
Sum of electronic and zero-point Energies -727.044565 Eh
Sum of electronic and thermal Energies -727.025937 Eh
Sum of electronic and thermal Enthalpies -727.024993 Eh
Sum of electronic and thermal Free Energies -727.092778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7512 1.6360 3.3453 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1075 -86.9663 -93.0996 2.1152 -3.7330 -0.3870

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