GENERAL INFO

Title: 000125512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 5 N 1 O 1
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: -2812.61170889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1656 -1.4417 -2.1481 2.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9281 -133.9391 -128.0612 0.2988 -5.7124 0.1543

JOB |

Energies

Energy Value Units
SCF Done: -2812.61167657 Eh
Zero-point correction 0.115782 Eh
Thermal correction to Energy 0.132107 Eh
Thermal correction to Enthalpy 0.133051 Eh
Thermal correction to Gibbs Free Energy 0.068797 Eh
Sum of electronic and zero-point Energies -2812.495894 Eh
Sum of electronic and thermal Energies -2812.479570 Eh
Sum of electronic and thermal Enthalpies -2812.478626 Eh
Sum of electronic and thermal Free Energies -2812.542879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1011 -1.3663 -2.2001 2.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4341 -133.2748 -126.6251 0.1705 -5.4199 0.6010

Report data Creative Commons License
This HTML file Creative Commons License