GENERAL INFO

Title: 000198344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 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: -1584.04099670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7386 3.2105 -3.9530 5.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5780 -159.8695 -146.0155 8.0347 7.3667 -9.6648

JOB |

Energies

Energy Value Units
SCF Done: -1584.04101079 Eh
Zero-point correction 0.299738 Eh
Thermal correction to Energy 0.321827 Eh
Thermal correction to Enthalpy 0.322771 Eh
Thermal correction to Gibbs Free Energy 0.246966 Eh
Sum of electronic and zero-point Energies -1583.741272 Eh
Sum of electronic and thermal Energies -1583.719184 Eh
Sum of electronic and thermal Enthalpies -1583.718240 Eh
Sum of electronic and thermal Free Energies -1583.794045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8997 0.4867 5.0112 5.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2801 -165.6486 -142.3570 -7.7895 3.6241 -3.3341

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