GENERAL INFO

Title: 000010266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 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: -667.677667647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3428 -3.5841 0.2212 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5818 -78.9369 -73.2324 -9.1427 5.4249 2.5392

JOB |

Energies

Energy Value Units
SCF Done: -667.677634784 Eh
Zero-point correction 0.223883 Eh
Thermal correction to Energy 0.238341 Eh
Thermal correction to Enthalpy 0.239285 Eh
Thermal correction to Gibbs Free Energy 0.182635 Eh
Sum of electronic and zero-point Energies -667.453752 Eh
Sum of electronic and thermal Energies -667.439294 Eh
Sum of electronic and thermal Enthalpies -667.438350 Eh
Sum of electronic and thermal Free Energies -667.495000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 -2.4820 2.6638 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2241 -73.7661 -78.8908 -1.8818 10.0932 3.3541

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