GENERAL INFO

Title: 000151307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -915.071015242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6060 -4.1367 3.0464 5.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6555 -70.5685 -74.1198 7.1806 9.7889 0.5910

JOB |

Energies

Energy Value Units
SCF Done: -915.070951245 Eh
Zero-point correction 0.132314 Eh
Thermal correction to Energy 0.142278 Eh
Thermal correction to Enthalpy 0.143222 Eh
Thermal correction to Gibbs Free Energy 0.094852 Eh
Sum of electronic and zero-point Energies -914.938637 Eh
Sum of electronic and thermal Energies -914.928673 Eh
Sum of electronic and thermal Enthalpies -914.927729 Eh
Sum of electronic and thermal Free Energies -914.976099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 -3.8709 3.3092 5.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9906 -70.6988 -70.8360 9.7956 6.4745 0.7804

Report data Creative Commons License
This HTML file Creative Commons License