GENERAL INFO

Title: 000030406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1663.08131756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3749 -2.3554 0.9749 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7552 -129.7131 -122.0212 2.8316 0.2969 -8.4131

JOB |

Energies

Energy Value Units
SCF Done: -1663.08134323 Eh
Zero-point correction 0.195885 Eh
Thermal correction to Energy 0.211576 Eh
Thermal correction to Enthalpy 0.212520 Eh
Thermal correction to Gibbs Free Energy 0.151300 Eh
Sum of electronic and zero-point Energies -1662.885458 Eh
Sum of electronic and thermal Energies -1662.869767 Eh
Sum of electronic and thermal Enthalpies -1662.868823 Eh
Sum of electronic and thermal Free Energies -1662.930043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4371 2.1699 -1.2209 3.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1734 -131.9941 -120.0546 -3.5142 0.7298 -7.1485

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