GENERAL INFO

Title: 000017968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -858.579238130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7819 2.2364 -0.2519 2.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2081 -57.9358 -65.6413 1.4081 0.1062 -0.7677

JOB |

Energies

Energy Value Units
SCF Done: -858.579237210 Eh
Zero-point correction 0.091740 Eh
Thermal correction to Energy 0.099573 Eh
Thermal correction to Enthalpy 0.100517 Eh
Thermal correction to Gibbs Free Energy 0.058005 Eh
Sum of electronic and zero-point Energies -858.487497 Eh
Sum of electronic and thermal Energies -858.479664 Eh
Sum of electronic and thermal Enthalpies -858.478720 Eh
Sum of electronic and thermal Free Energies -858.521232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5705 2.4028 -0.0001 2.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3883 -56.8137 -65.7121 0.9004 -0.0143 0.0098

Report data Creative Commons License
This HTML file Creative Commons License