GENERAL INFO

Title: 000028281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23158
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: -822.348432565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8172 3.7313 2.4093 4.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3493 -94.3555 -99.0997 -9.0868 4.4281 -1.5607

JOB |

Energies

Energy Value Units
SCF Done: -822.348430646 Eh
Zero-point correction 0.290350 Eh
Thermal correction to Energy 0.308952 Eh
Thermal correction to Enthalpy 0.309896 Eh
Thermal correction to Gibbs Free Energy 0.241580 Eh
Sum of electronic and zero-point Energies -822.058081 Eh
Sum of electronic and thermal Energies -822.039479 Eh
Sum of electronic and thermal Enthalpies -822.038535 Eh
Sum of electronic and thermal Free Energies -822.106850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1138 -3.5173 -2.4877 4.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5884 -93.8395 -99.7674 8.9006 -4.1946 -1.2627

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