GENERAL INFO

Title: 000228956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H6Cl7NO2
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: -3999.20006655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4324 -0.2805 1.1390 1.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8266 -199.5751 -184.2741 1.1479 0.9570 -8.5962

JOB |

Energies

Energy Value Units
SCF Done: -3999.20008302 Eh
Zero-point correction 0.174989 Eh
Thermal correction to Energy 0.198042 Eh
Thermal correction to Enthalpy 0.198986 Eh
Thermal correction to Gibbs Free Energy 0.120455 Eh
Sum of electronic and zero-point Energies -3999.025095 Eh
Sum of electronic and thermal Energies -3999.002041 Eh
Sum of electronic and thermal Enthalpies -3999.001097 Eh
Sum of electronic and thermal Free Energies -3999.079628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4650 -0.2582 -1.1316 1.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1355 -199.8706 -183.6206 -1.0145 1.1062 8.4162

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