GENERAL INFO

Title: 000162793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1585.24078036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9193 5.8895 -3.9537 7.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6446 -161.3732 -142.9022 4.3723 -0.5428 3.9321

JOB |

Energies

Energy Value Units
SCF Done: -1585.24072794 Eh
Zero-point correction 0.318990 Eh
Thermal correction to Energy 0.343150 Eh
Thermal correction to Enthalpy 0.344094 Eh
Thermal correction to Gibbs Free Energy 0.261871 Eh
Sum of electronic and zero-point Energies -1584.921738 Eh
Sum of electronic and thermal Energies -1584.897578 Eh
Sum of electronic and thermal Enthalpies -1584.896634 Eh
Sum of electronic and thermal Free Energies -1584.978857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2538 5.3112 4.5506 7.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4204 -162.9497 -144.3311 -2.6115 -0.4824 -7.2602

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