GENERAL INFO

Title: 000117402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 5 N 2 O 5
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: -3517.01045323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1106 -0.1585 0.3720 4.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2424 -190.8512 -223.2473 11.7100 -1.6062 12.8751

JOB |

Energies

Energy Value Units
SCF Done: -3517.01041961 Eh
Zero-point correction 0.310966 Eh
Thermal correction to Energy 0.341079 Eh
Thermal correction to Enthalpy 0.342024 Eh
Thermal correction to Gibbs Free Energy 0.241887 Eh
Sum of electronic and zero-point Energies -3516.699454 Eh
Sum of electronic and thermal Energies -3516.669340 Eh
Sum of electronic and thermal Enthalpies -3516.668396 Eh
Sum of electronic and thermal Free Energies -3516.768532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0974 -0.5183 0.0902 4.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3399 -194.3896 -221.5561 -13.6344 -1.8688 -13.0734

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