GENERAL INFO

Title: 000186974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -764.155008675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3249 1.9116 2.2462 3.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4600 -91.0946 -104.9743 -1.4571 6.6181 -4.7665

JOB |

Energies

Energy Value Units
SCF Done: -764.155070442 Eh
Zero-point correction 0.285159 Eh
Thermal correction to Energy 0.301074 Eh
Thermal correction to Enthalpy 0.302018 Eh
Thermal correction to Gibbs Free Energy 0.238613 Eh
Sum of electronic and zero-point Energies -763.869911 Eh
Sum of electronic and thermal Energies -763.853997 Eh
Sum of electronic and thermal Enthalpies -763.853053 Eh
Sum of electronic and thermal Free Energies -763.916457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4773 2.1882 1.7834 3.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9069 -92.4515 -104.2350 -1.2657 4.1407 -5.8766

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