GENERAL INFO

Title: 000078511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 2 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: -1472.55253881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9897 0.9678 -0.6497 3.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0022 -99.5053 -96.1112 -0.1515 2.5229 -1.6987

JOB |

Energies

Energy Value Units
SCF Done: -1472.55256796 Eh
Zero-point correction 0.150244 Eh
Thermal correction to Energy 0.162985 Eh
Thermal correction to Enthalpy 0.163929 Eh
Thermal correction to Gibbs Free Energy 0.108819 Eh
Sum of electronic and zero-point Energies -1472.402324 Eh
Sum of electronic and thermal Energies -1472.389583 Eh
Sum of electronic and thermal Enthalpies -1472.388639 Eh
Sum of electronic and thermal Free Energies -1472.443749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9547 -1.2520 -0.0600 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7527 -97.1203 -98.0309 0.0200 -2.2907 2.4223

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