GENERAL INFO

Title: 000186958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112046
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: -763.153094003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2484 -1.6388 1.2756 2.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1328 -107.8392 -87.6118 -9.0298 -5.9863 3.2258

JOB |

Energies

Energy Value Units
SCF Done: -763.153092203 Eh
Zero-point correction 0.273209 Eh
Thermal correction to Energy 0.290871 Eh
Thermal correction to Enthalpy 0.291815 Eh
Thermal correction to Gibbs Free Energy 0.224213 Eh
Sum of electronic and zero-point Energies -762.879883 Eh
Sum of electronic and thermal Energies -762.862221 Eh
Sum of electronic and thermal Enthalpies -762.861277 Eh
Sum of electronic and thermal Free Energies -762.928879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2259 -1.9989 0.6114 2.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6370 -107.4250 -87.9585 -6.3060 -8.9119 -4.1558

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