GENERAL INFO

Title: 000075608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 N 2 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: -1641.99664756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 2.3315 -0.0009 2.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6784 -120.7908 -126.7914 0.0014 -0.0003 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1641.99664756 Eh
Zero-point correction 0.183681 Eh
Thermal correction to Energy 0.199206 Eh
Thermal correction to Enthalpy 0.200150 Eh
Thermal correction to Gibbs Free Energy 0.138205 Eh
Sum of electronic and zero-point Energies -1641.812966 Eh
Sum of electronic and thermal Energies -1641.797442 Eh
Sum of electronic and thermal Enthalpies -1641.796497 Eh
Sum of electronic and thermal Free Energies -1641.858442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -2.3315 -0.0002 2.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6784 -121.7001 -126.7914 0.0044 0.0003 -0.0042

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