GENERAL INFO

Title: 000155093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1701.16878733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8871 0.7862 -0.3198 5.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7832 -135.6614 -130.3801 -5.0117 0.9836 0.7386

JOB |

Energies

Energy Value Units
SCF Done: -1701.16877712 Eh
Zero-point correction 0.200527 Eh
Thermal correction to Energy 0.217284 Eh
Thermal correction to Enthalpy 0.218229 Eh
Thermal correction to Gibbs Free Energy 0.153021 Eh
Sum of electronic and zero-point Energies -1700.968250 Eh
Sum of electronic and thermal Energies -1700.951493 Eh
Sum of electronic and thermal Enthalpies -1700.950549 Eh
Sum of electronic and thermal Free Energies -1701.015756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9150 -0.3936 0.4899 5.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9979 -134.3993 -131.9538 3.6393 -2.9006 2.6360

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