GENERAL INFO

Title: 000191160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -705.720772834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 0.8045 -1.2575 1.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3002 -78.7988 -73.6920 -10.8861 0.7996 -0.7060

JOB |

Energies

Energy Value Units
SCF Done: -705.720775528 Eh
Zero-point correction 0.230305 Eh
Thermal correction to Energy 0.244876 Eh
Thermal correction to Enthalpy 0.245820 Eh
Thermal correction to Gibbs Free Energy 0.189819 Eh
Sum of electronic and zero-point Energies -705.490470 Eh
Sum of electronic and thermal Energies -705.475900 Eh
Sum of electronic and thermal Enthalpies -705.474955 Eh
Sum of electronic and thermal Free Energies -705.530957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4371 0.7712 -1.2636 1.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4491 -80.6419 -73.7012 -11.6771 0.5522 -0.8764

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