GENERAL INFO

Title: 000026940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1511.81457887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5674 -2.9750 -0.1810 6.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3790 -109.2430 -102.4977 10.4901 -0.9171 4.0775

JOB |

Energies

Energy Value Units
SCF Done: -1511.81454913 Eh
Zero-point correction 0.178207 Eh
Thermal correction to Energy 0.192780 Eh
Thermal correction to Enthalpy 0.193724 Eh
Thermal correction to Gibbs Free Energy 0.133968 Eh
Sum of electronic and zero-point Energies -1511.636343 Eh
Sum of electronic and thermal Energies -1511.621769 Eh
Sum of electronic and thermal Enthalpies -1511.620825 Eh
Sum of electronic and thermal Free Energies -1511.680581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6560 -2.8086 0.0106 6.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0107 -109.5693 -102.1569 -12.0498 -1.2299 -3.3364

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