GENERAL INFO

Title: 000173594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 3 O 6
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: -1046.13483525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0911 0.9587 4.3074 4.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2053 -116.0636 -126.7413 -4.7803 3.4829 -3.7238

JOB |

Energies

Energy Value Units
SCF Done: -1046.13484125 Eh
Zero-point correction 0.332761 Eh
Thermal correction to Energy 0.355060 Eh
Thermal correction to Enthalpy 0.356004 Eh
Thermal correction to Gibbs Free Energy 0.282376 Eh
Sum of electronic and zero-point Energies -1045.802080 Eh
Sum of electronic and thermal Energies -1045.779782 Eh
Sum of electronic and thermal Enthalpies -1045.778837 Eh
Sum of electronic and thermal Free Energies -1045.852465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7051 -1.0777 -4.3598 4.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1895 -114.4823 -127.7794 2.3921 -2.7285 -3.7667

Report data Creative Commons License
This HTML file Creative Commons License