GENERAL INFO

Title: 000295907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O5
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: -876.442579208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2416 2.5727 -6.3766 6.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2141 -89.7950 -105.1382 2.1714 -1.2923 -0.3868

JOB |

Energies

Energy Value Units
SCF Done: -876.442573799 Eh
Zero-point correction 0.283238 Eh
Thermal correction to Energy 0.303822 Eh
Thermal correction to Enthalpy 0.304766 Eh
Thermal correction to Gibbs Free Energy 0.229605 Eh
Sum of electronic and zero-point Energies -876.159336 Eh
Sum of electronic and thermal Energies -876.138752 Eh
Sum of electronic and thermal Enthalpies -876.137807 Eh
Sum of electronic and thermal Free Energies -876.212969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0768 0.5185 -6.8844 6.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6175 -91.1987 -105.7098 1.9437 1.1070 5.6135

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