GENERAL INFO

Title: 000213122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl6N4O2
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: -3743.79389890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8370 -202.0237 -207.8912 37.6508 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3743.79387719 Eh
Zero-point correction 0.239296 Eh
Thermal correction to Energy 0.267219 Eh
Thermal correction to Enthalpy 0.268163 Eh
Thermal correction to Gibbs Free Energy 0.174612 Eh
Sum of electronic and zero-point Energies -3743.554581 Eh
Sum of electronic and thermal Energies -3743.526658 Eh
Sum of electronic and thermal Enthalpies -3743.525714 Eh
Sum of electronic and thermal Free Energies -3743.619265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8745 -200.9874 -207.8908 -36.9312 -0.0002 0.0001

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