GENERAL INFO

Title: 000085235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -784.250108227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8589 -2.0239 -1.0004 5.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6321 -86.5409 -90.8710 6.2860 -0.6158 3.4058

JOB |

Energies

Energy Value Units
SCF Done: -784.250069941 Eh
Zero-point correction 0.285067 Eh
Thermal correction to Energy 0.303032 Eh
Thermal correction to Enthalpy 0.303976 Eh
Thermal correction to Gibbs Free Energy 0.235776 Eh
Sum of electronic and zero-point Energies -783.965003 Eh
Sum of electronic and thermal Energies -783.947038 Eh
Sum of electronic and thermal Enthalpies -783.946094 Eh
Sum of electronic and thermal Free Energies -784.014294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7185 2.3653 0.9185 5.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1902 -85.4762 -91.3652 -5.2584 1.6962 2.9017

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