GENERAL INFO

Title: 000125073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 7
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: -853.653042895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5791 0.4965 -3.5670 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6044 -98.1897 -84.9958 6.6136 -5.5136 3.3559

JOB |

Energies

Energy Value Units
SCF Done: -853.653073165 Eh
Zero-point correction 0.190703 Eh
Thermal correction to Energy 0.207115 Eh
Thermal correction to Enthalpy 0.208059 Eh
Thermal correction to Gibbs Free Energy 0.144831 Eh
Sum of electronic and zero-point Energies -853.462370 Eh
Sum of electronic and thermal Energies -853.445959 Eh
Sum of electronic and thermal Enthalpies -853.445014 Eh
Sum of electronic and thermal Free Energies -853.508242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5804 0.6220 -3.5455 5.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0449 -95.0653 -87.2574 5.9415 7.6203 -5.3312

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