GENERAL INFO

Title: 000100263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 N 2 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: -1218.47371133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4099 -1.8158 0.0005 6.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0693 -106.8578 -111.7434 -10.6303 0.0025 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1218.47371429 Eh
Zero-point correction 0.170345 Eh
Thermal correction to Energy 0.183879 Eh
Thermal correction to Enthalpy 0.184823 Eh
Thermal correction to Gibbs Free Energy 0.129228 Eh
Sum of electronic and zero-point Energies -1218.303370 Eh
Sum of electronic and thermal Energies -1218.289836 Eh
Sum of electronic and thermal Enthalpies -1218.288891 Eh
Sum of electronic and thermal Free Energies -1218.344486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5140 1.3980 0.0005 6.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0724 -106.1547 -111.7441 -11.4154 -0.0024 -0.0011

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