GENERAL INFO

Title: 000049987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 3
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: -649.900050328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 -4.7770 -1.3082 5.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3289 -92.9244 -77.0687 1.2966 0.7801 4.9908

JOB |

Energies

Energy Value Units
SCF Done: -649.900070932 Eh
Zero-point correction 0.262372 Eh
Thermal correction to Energy 0.279020 Eh
Thermal correction to Enthalpy 0.279964 Eh
Thermal correction to Gibbs Free Energy 0.215209 Eh
Sum of electronic and zero-point Energies -649.637699 Eh
Sum of electronic and thermal Energies -649.621051 Eh
Sum of electronic and thermal Enthalpies -649.620107 Eh
Sum of electronic and thermal Free Energies -649.684862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1054 -4.8584 -0.6777 5.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4325 -91.3471 -78.7668 2.5458 -0.0905 7.0980

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