GENERAL INFO

Title: 000165407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -859.168504221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7149 -1.8473 4.4789 6.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7535 -101.1477 -100.7480 -6.9213 8.7820 -5.3437

JOB |

Energies

Energy Value Units
SCF Done: -859.168514917 Eh
Zero-point correction 0.272557 Eh
Thermal correction to Energy 0.290940 Eh
Thermal correction to Enthalpy 0.291884 Eh
Thermal correction to Gibbs Free Energy 0.224750 Eh
Sum of electronic and zero-point Energies -858.895957 Eh
Sum of electronic and thermal Energies -858.877575 Eh
Sum of electronic and thermal Enthalpies -858.876631 Eh
Sum of electronic and thermal Free Energies -858.943765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3579 -5.1383 0.5519 6.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6606 -97.1941 -104.0962 8.1776 -5.8104 -4.6204

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