GENERAL INFO

Title: 000014355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1089.30905969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2342 0.9142 0.0001 2.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7550 -89.4470 -103.7543 1.6989 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1089.30905887 Eh
Zero-point correction 0.172745 Eh
Thermal correction to Energy 0.184831 Eh
Thermal correction to Enthalpy 0.185775 Eh
Thermal correction to Gibbs Free Energy 0.133110 Eh
Sum of electronic and zero-point Energies -1089.136314 Eh
Sum of electronic and thermal Energies -1089.124228 Eh
Sum of electronic and thermal Enthalpies -1089.123284 Eh
Sum of electronic and thermal Free Energies -1089.175949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2368 -0.9079 0.0001 2.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6018 -89.5092 -103.7543 2.0786 -0.0003 -0.0003

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