GENERAL INFO

Title: 000100131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82201
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: -895.842645727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8174 -0.3445 -0.5285 2.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7131 -110.4588 -109.8105 -10.6420 -8.2278 -7.0738

JOB |

Energies

Energy Value Units
SCF Done: -895.842671324 Eh
Zero-point correction 0.324524 Eh
Thermal correction to Energy 0.345874 Eh
Thermal correction to Enthalpy 0.346818 Eh
Thermal correction to Gibbs Free Energy 0.271602 Eh
Sum of electronic and zero-point Energies -895.518148 Eh
Sum of electronic and thermal Energies -895.496797 Eh
Sum of electronic and thermal Enthalpies -895.495853 Eh
Sum of electronic and thermal Free Energies -895.571069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7390 0.8829 0.2376 2.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9039 -117.3819 -106.0893 12.0456 4.9287 -6.2772

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