GENERAL INFO

Title: 000001307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 3 O 4
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: -895.862045911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8275 -0.7539 1.1581 7.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0850 -102.9472 -110.2627 -3.4401 -11.5471 3.6762

JOB |

Energies

Energy Value Units
SCF Done: -895.861981632 Eh
Zero-point correction 0.322706 Eh
Thermal correction to Energy 0.344371 Eh
Thermal correction to Enthalpy 0.345315 Eh
Thermal correction to Gibbs Free Energy 0.269684 Eh
Sum of electronic and zero-point Energies -895.539275 Eh
Sum of electronic and thermal Energies -895.517611 Eh
Sum of electronic and thermal Enthalpies -895.516666 Eh
Sum of electronic and thermal Free Energies -895.592298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9482 -0.0792 -0.0561 7.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0342 -104.7417 -106.2405 -6.1287 -8.2813 3.9106

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