GENERAL INFO

Title: 000060203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 5 N 1 O 2
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: -2812.82069751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9976 -0.7096 -1.8242 2.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2141 -112.8019 -125.8791 -6.4442 5.0308 -4.5068

JOB |

Energies

Energy Value Units
SCF Done: -2812.82073485 Eh
Zero-point correction 0.128103 Eh
Thermal correction to Energy 0.146021 Eh
Thermal correction to Enthalpy 0.146965 Eh
Thermal correction to Gibbs Free Energy 0.079733 Eh
Sum of electronic and zero-point Energies -2812.692632 Eh
Sum of electronic and thermal Energies -2812.674714 Eh
Sum of electronic and thermal Enthalpies -2812.673770 Eh
Sum of electronic and thermal Free Energies -2812.741002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0425 0.6076 1.8113 2.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1972 -112.0687 -126.0032 4.8931 -5.5050 -4.5369

Report data Creative Commons License
This HTML file Creative Commons License