GENERAL INFO

Title: 000004385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4964
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: -895.876274139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4701 1.8008 1.2672 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3941 -100.5589 -119.4227 -11.7146 2.6944 5.4492

JOB |

Energies

Energy Value Units
SCF Done: -895.876288074 Eh
Zero-point correction 0.323415 Eh
Thermal correction to Energy 0.345040 Eh
Thermal correction to Enthalpy 0.345984 Eh
Thermal correction to Gibbs Free Energy 0.271405 Eh
Sum of electronic and zero-point Energies -895.552873 Eh
Sum of electronic and thermal Energies -895.531248 Eh
Sum of electronic and thermal Enthalpies -895.530304 Eh
Sum of electronic and thermal Free Energies -895.604884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5831 -1.2682 1.7679 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8949 -106.6070 -113.7543 -12.1390 -0.0994 -9.4754

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