GENERAL INFO

Title: 000113429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -824.601760702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5750 -0.4855 0.0463 1.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3709 -86.9725 -100.1251 -2.7847 -10.8023 -0.5650

JOB |

Energies

Energy Value Units
SCF Done: -824.601680861 Eh
Zero-point correction 0.331250 Eh
Thermal correction to Energy 0.351455 Eh
Thermal correction to Enthalpy 0.352400 Eh
Thermal correction to Gibbs Free Energy 0.283860 Eh
Sum of electronic and zero-point Energies -824.270431 Eh
Sum of electronic and thermal Energies -824.250225 Eh
Sum of electronic and thermal Enthalpies -824.249281 Eh
Sum of electronic and thermal Free Energies -824.317821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5453 -0.5689 0.0752 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4409 -86.9159 -97.8119 2.1609 -8.5718 0.9258

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