GENERAL INFO

Title: 000051634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 4
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: -748.321227341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0476 -0.2395 -2.3214 5.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4774 -85.5894 -94.7662 -6.1121 -9.9210 2.3965

JOB |

Energies

Energy Value Units
SCF Done: -748.321288414 Eh
Zero-point correction 0.309855 Eh
Thermal correction to Energy 0.327219 Eh
Thermal correction to Enthalpy 0.328163 Eh
Thermal correction to Gibbs Free Energy 0.264866 Eh
Sum of electronic and zero-point Energies -748.011434 Eh
Sum of electronic and thermal Energies -747.994070 Eh
Sum of electronic and thermal Enthalpies -747.993125 Eh
Sum of electronic and thermal Free Energies -748.056422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0357 -0.2154 -2.3497 5.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2507 -84.9708 -94.6314 -4.1776 9.8551 -3.4411

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