GENERAL INFO

Title: 000013874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9695
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: -914.993841289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6300 3.0216 -0.0012 3.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0757 -62.2481 -72.7670 -7.8613 0.0039 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -914.993842521 Eh
Zero-point correction 0.129286 Eh
Thermal correction to Energy 0.139527 Eh
Thermal correction to Enthalpy 0.140472 Eh
Thermal correction to Gibbs Free Energy 0.092315 Eh
Sum of electronic and zero-point Energies -914.864557 Eh
Sum of electronic and thermal Energies -914.854315 Eh
Sum of electronic and thermal Enthalpies -914.853371 Eh
Sum of electronic and thermal Free Energies -914.901528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4899 3.0475 0.0012 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6644 -63.1779 -72.7670 10.1868 0.0042 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License