GENERAL INFO

Title: 000101247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80924
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: -988.431388377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0893 -2.2055 1.4322 5.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1303 -106.4066 -118.1081 -4.3862 -6.9648 -3.7761

JOB |

Energies

Energy Value Units
SCF Done: -988.431356460 Eh
Zero-point correction 0.273715 Eh
Thermal correction to Energy 0.292900 Eh
Thermal correction to Enthalpy 0.293844 Eh
Thermal correction to Gibbs Free Energy 0.225353 Eh
Sum of electronic and zero-point Energies -988.157642 Eh
Sum of electronic and thermal Energies -988.138456 Eh
Sum of electronic and thermal Enthalpies -988.137512 Eh
Sum of electronic and thermal Free Energies -988.206003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0455 1.6778 -2.1310 5.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3788 -109.7717 -115.1997 5.5520 5.8493 -6.4366

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