GENERAL INFO

Title: 000293201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl3N3O2
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: -2232.88570133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0674 5.6042 -1.2357 6.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7842 -145.4764 -149.9819 9.6273 -3.6153 -0.3056

JOB |

Energies

Energy Value Units
SCF Done: -2232.88574658 Eh
Zero-point correction 0.214673 Eh
Thermal correction to Energy 0.235041 Eh
Thermal correction to Enthalpy 0.235986 Eh
Thermal correction to Gibbs Free Energy 0.160424 Eh
Sum of electronic and zero-point Energies -2232.671074 Eh
Sum of electronic and thermal Energies -2232.650705 Eh
Sum of electronic and thermal Enthalpies -2232.649761 Eh
Sum of electronic and thermal Free Energies -2232.725323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9031 5.7989 0.5364 6.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0993 -142.1236 -150.1036 -11.4144 -2.7600 -0.5201

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