GENERAL INFO

Title: 000119051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 6
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: -988.414621988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7186 -1.5567 1.9727 2.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1082 -114.7697 -110.2088 17.2529 15.2990 -3.4221

JOB |

Energies

Energy Value Units
SCF Done: -988.414614355 Eh
Zero-point correction 0.274687 Eh
Thermal correction to Energy 0.293108 Eh
Thermal correction to Enthalpy 0.294052 Eh
Thermal correction to Gibbs Free Energy 0.228071 Eh
Sum of electronic and zero-point Energies -988.139927 Eh
Sum of electronic and thermal Energies -988.121506 Eh
Sum of electronic and thermal Enthalpies -988.120562 Eh
Sum of electronic and thermal Free Energies -988.186543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5239 -1.5562 -2.0325 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1915 -121.0285 -110.7784 -16.9778 13.6852 5.2207

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