GENERAL INFO

Title: 000048736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30123
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: -764.229462408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1994 -0.1816 0.9435 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9188 -106.0852 -92.0703 -0.2289 2.0146 -0.7508

JOB |

Energies

Energy Value Units
SCF Done: -764.229445516 Eh
Zero-point correction 0.283391 Eh
Thermal correction to Energy 0.300531 Eh
Thermal correction to Enthalpy 0.301475 Eh
Thermal correction to Gibbs Free Energy 0.238912 Eh
Sum of electronic and zero-point Energies -763.946055 Eh
Sum of electronic and thermal Energies -763.928915 Eh
Sum of electronic and thermal Enthalpies -763.927970 Eh
Sum of electronic and thermal Free Energies -763.990533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2687 0.8474 -0.1816 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3273 -93.8100 -104.1213 0.9685 -0.1528 -5.0018

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