GENERAL INFO

Title: 000097268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63690
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: -801.212443036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.0025 -4.7185 4.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4052 -94.7790 -109.3639 2.3934 -0.0411 -0.0245

JOB |

Energies

Energy Value Units
SCF Done: -801.212420786 Eh
Zero-point correction 0.273182 Eh
Thermal correction to Energy 0.292923 Eh
Thermal correction to Enthalpy 0.293867 Eh
Thermal correction to Gibbs Free Energy 0.223681 Eh
Sum of electronic and zero-point Energies -800.939239 Eh
Sum of electronic and thermal Energies -800.919498 Eh
Sum of electronic and thermal Enthalpies -800.918554 Eh
Sum of electronic and thermal Free Energies -800.988740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 4.7184 0.0013 4.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2508 -105.8937 -94.9352 0.0016 0.9868 0.0109

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