GENERAL INFO

Title: 000117501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -801.282540716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1318 -0.0023 0.0957 0.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1311 -89.6797 -98.5817 -1.8345 -16.1793 -13.3874

JOB |

Energies

Energy Value Units
SCF Done: -801.282587485 Eh
Zero-point correction 0.280134 Eh
Thermal correction to Energy 0.299060 Eh
Thermal correction to Enthalpy 0.300004 Eh
Thermal correction to Gibbs Free Energy 0.229871 Eh
Sum of electronic and zero-point Energies -801.002454 Eh
Sum of electronic and thermal Energies -800.983527 Eh
Sum of electronic and thermal Enthalpies -800.982583 Eh
Sum of electronic and thermal Free Energies -801.052716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 0.0274 0.0913 0.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4760 -88.3909 -100.5277 -0.6869 -18.5808 -8.8653

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