GENERAL INFO

Title: 000103042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -822.296895253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5871 0.6901 -2.3301 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3805 -96.6653 -100.5356 -8.9854 -3.7655 14.6990

JOB |

Energies

Energy Value Units
SCF Done: -822.296895025 Eh
Zero-point correction 0.287357 Eh
Thermal correction to Energy 0.306090 Eh
Thermal correction to Enthalpy 0.307034 Eh
Thermal correction to Gibbs Free Energy 0.235122 Eh
Sum of electronic and zero-point Energies -822.009538 Eh
Sum of electronic and thermal Energies -821.990805 Eh
Sum of electronic and thermal Enthalpies -821.989861 Eh
Sum of electronic and thermal Free Energies -822.061773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5885 0.6625 -2.3372 2.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3978 -96.4952 -100.8643 -8.9108 -3.7806 14.7719

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