GENERAL INFO

Title: 000000556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 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: -855.855078231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0549 -4.1191 -4.4596 6.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2158 -99.3513 -96.6348 5.1112 13.4936 1.9644

JOB |

Energies

Energy Value Units
SCF Done: -855.855098552 Eh
Zero-point correction 0.220225 Eh
Thermal correction to Energy 0.237925 Eh
Thermal correction to Enthalpy 0.238869 Eh
Thermal correction to Gibbs Free Energy 0.170049 Eh
Sum of electronic and zero-point Energies -855.634874 Eh
Sum of electronic and thermal Energies -855.617174 Eh
Sum of electronic and thermal Enthalpies -855.616230 Eh
Sum of electronic and thermal Free Energies -855.685049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7918 -3.8924 -4.7106 6.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1601 -99.3047 -97.3667 4.2804 13.8720 1.5086

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