GENERAL INFO

Title: 000235537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O3
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: -766.609969802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7523 -0.1091 4.5701 4.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9185 -101.5516 -91.9439 -0.7157 -12.3658 4.1257

JOB |

Energies

Energy Value Units
SCF Done: -766.609960025 Eh
Zero-point correction 0.325433 Eh
Thermal correction to Energy 0.345385 Eh
Thermal correction to Enthalpy 0.346329 Eh
Thermal correction to Gibbs Free Energy 0.275149 Eh
Sum of electronic and zero-point Energies -766.284527 Eh
Sum of electronic and thermal Energies -766.264575 Eh
Sum of electronic and thermal Enthalpies -766.263631 Eh
Sum of electronic and thermal Free Energies -766.334811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8145 0.0137 4.5609 4.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4357 -101.3246 -92.7743 -1.0924 -12.7710 4.2899

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