GENERAL INFO

Title: 000001553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 8
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: -1084.61420992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2968 -6.9028 1.0249 8.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9464 -106.2225 -115.8070 -5.1381 5.6364 -2.0556

JOB |

Energies

Energy Value Units
SCF Done: -1084.61424530 Eh
Zero-point correction 0.286414 Eh
Thermal correction to Energy 0.307340 Eh
Thermal correction to Enthalpy 0.308284 Eh
Thermal correction to Gibbs Free Energy 0.235700 Eh
Sum of electronic and zero-point Energies -1084.327831 Eh
Sum of electronic and thermal Energies -1084.306905 Eh
Sum of electronic and thermal Enthalpies -1084.305961 Eh
Sum of electronic and thermal Free Energies -1084.378545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8646 -5.3878 -0.7700 8.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6265 -126.5315 -118.2888 -5.1936 -0.6717 -6.5947

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