GENERAL INFO

Title: 000187175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 5
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: -876.347905396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3781 3.3433 2.7308 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9897 -117.0302 -99.7968 -6.8546 -2.6228 -5.3882

JOB |

Energies

Energy Value Units
SCF Done: -876.347860295 Eh
Zero-point correction 0.281504 Eh
Thermal correction to Energy 0.301244 Eh
Thermal correction to Enthalpy 0.302188 Eh
Thermal correction to Gibbs Free Energy 0.228556 Eh
Sum of electronic and zero-point Energies -876.066356 Eh
Sum of electronic and thermal Energies -876.046616 Eh
Sum of electronic and thermal Enthalpies -876.045672 Eh
Sum of electronic and thermal Free Energies -876.119305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4737 -2.7243 3.2791 4.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3310 -114.4368 -102.9065 -7.4861 4.3881 8.4040

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