GENERAL INFO

Title: 000151812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 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: -1625.05148015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1283 1.3990 -0.0288 2.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2599 -112.3532 -121.8686 5.3469 -0.1237 -0.2363

JOB |

Energies

Energy Value Units
SCF Done: -1625.05149397 Eh
Zero-point correction 0.188857 Eh
Thermal correction to Energy 0.203647 Eh
Thermal correction to Enthalpy 0.204591 Eh
Thermal correction to Gibbs Free Energy 0.145952 Eh
Sum of electronic and zero-point Energies -1624.862637 Eh
Sum of electronic and thermal Energies -1624.847847 Eh
Sum of electronic and thermal Enthalpies -1624.846903 Eh
Sum of electronic and thermal Free Energies -1624.905542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1897 -0.0864 1.2983 2.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3480 -121.8241 -112.6024 0.3749 -4.4893 -0.6900

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