GENERAL INFO

Title: 000186165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1598.73491322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4850 8.3249 3.1868 11.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3064 -126.7565 -147.8128 -15.5226 5.3043 -1.0638

JOB |

Energies

Energy Value Units
SCF Done: -1598.73492688 Eh
Zero-point correction 0.262022 Eh
Thermal correction to Energy 0.284616 Eh
Thermal correction to Enthalpy 0.285560 Eh
Thermal correction to Gibbs Free Energy 0.207500 Eh
Sum of electronic and zero-point Energies -1598.472905 Eh
Sum of electronic and thermal Energies -1598.450311 Eh
Sum of electronic and thermal Enthalpies -1598.449367 Eh
Sum of electronic and thermal Free Energies -1598.527427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7471 8.4908 1.9728 11.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0108 -125.0706 -148.6744 -15.8605 8.4328 -2.1536

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