GENERAL INFO

Title: 000172270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -914.798247722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3133 -1.3802 2.6158 3.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0822 -87.4675 -92.6743 -7.6043 12.9858 1.9333

JOB |

Energies

Energy Value Units
SCF Done: -914.798275827 Eh
Zero-point correction 0.303938 Eh
Thermal correction to Energy 0.323105 Eh
Thermal correction to Enthalpy 0.324050 Eh
Thermal correction to Gibbs Free Energy 0.253374 Eh
Sum of electronic and zero-point Energies -914.494338 Eh
Sum of electronic and thermal Energies -914.475170 Eh
Sum of electronic and thermal Enthalpies -914.474226 Eh
Sum of electronic and thermal Free Energies -914.544902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2907 -0.7503 2.6501 3.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5519 -88.7076 -94.2269 -2.7663 12.0710 3.8228

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