GENERAL INFO

Title: 000191835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 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: -1370.55348029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9503 0.6905 -4.6393 5.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3489 -111.7102 -109.6325 -4.5319 -15.1953 3.0141

JOB |

Energies

Energy Value Units
SCF Done: -1370.55347395 Eh
Zero-point correction 0.229662 Eh
Thermal correction to Energy 0.248013 Eh
Thermal correction to Enthalpy 0.248958 Eh
Thermal correction to Gibbs Free Energy 0.180140 Eh
Sum of electronic and zero-point Energies -1370.323812 Eh
Sum of electronic and thermal Energies -1370.305461 Eh
Sum of electronic and thermal Enthalpies -1370.304516 Eh
Sum of electronic and thermal Free Energies -1370.373334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4552 -0.3931 4.4291 5.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3756 -104.2040 -112.8374 3.5731 -10.9793 -6.5144

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