GENERAL INFO

Title: 000190045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -763.131036094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1569 4.5979 1.1206 4.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6903 -104.0364 -86.2985 1.2169 3.4607 -4.0693

JOB |

Energies

Energy Value Units
SCF Done: -763.131016942 Eh
Zero-point correction 0.272589 Eh
Thermal correction to Energy 0.291118 Eh
Thermal correction to Enthalpy 0.292062 Eh
Thermal correction to Gibbs Free Energy 0.221726 Eh
Sum of electronic and zero-point Energies -762.858428 Eh
Sum of electronic and thermal Energies -762.839899 Eh
Sum of electronic and thermal Enthalpies -762.838955 Eh
Sum of electronic and thermal Free Energies -762.909291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1487 -4.1351 2.3060 4.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4231 -101.3347 -90.2398 0.4187 -3.7091 8.6007

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