GENERAL INFO

Title: 000142793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 N 2 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: -951.861759558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1601 -0.6854 2.3271 3.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8038 -74.7371 -78.4014 -6.3641 3.8798 0.1200

JOB |

Energies

Energy Value Units
SCF Done: -951.861757892 Eh
Zero-point correction 0.111960 Eh
Thermal correction to Energy 0.122529 Eh
Thermal correction to Enthalpy 0.123473 Eh
Thermal correction to Gibbs Free Energy 0.074318 Eh
Sum of electronic and zero-point Energies -951.749798 Eh
Sum of electronic and thermal Energies -951.739229 Eh
Sum of electronic and thermal Enthalpies -951.738285 Eh
Sum of electronic and thermal Free Energies -951.787440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2027 1.3653 -1.9365 3.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0632 -75.6537 -78.2577 7.9041 -2.2549 1.4941

Report data Creative Commons License
This HTML file Creative Commons License