GENERAL INFO

Title: 000175269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 2 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: -1795.70198223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8470 0.0419 1.1334 1.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6594 -129.6208 -143.0187 0.1155 4.5647 0.1702

JOB |

Energies

Energy Value Units
SCF Done: -1795.70196525 Eh
Zero-point correction 0.245599 Eh
Thermal correction to Energy 0.264692 Eh
Thermal correction to Enthalpy 0.265637 Eh
Thermal correction to Gibbs Free Energy 0.197859 Eh
Sum of electronic and zero-point Energies -1795.456366 Eh
Sum of electronic and thermal Energies -1795.437273 Eh
Sum of electronic and thermal Enthalpies -1795.436329 Eh
Sum of electronic and thermal Free Energies -1795.504106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 0.0030 1.0940 1.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0760 -129.6271 -143.5365 0.0033 -3.3118 0.0042

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