GENERAL INFO

Title: 000201624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 Cl 3 O 4 P 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: -2420.91630919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8916 -2.7124 1.4554 3.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8752 -158.9735 -137.8805 2.6014 3.2172 1.2270

JOB |

Energies

Energy Value Units
SCF Done: -2420.91642255 Eh
Zero-point correction 0.173291 Eh
Thermal correction to Energy 0.195682 Eh
Thermal correction to Enthalpy 0.196627 Eh
Thermal correction to Gibbs Free Energy 0.117199 Eh
Sum of electronic and zero-point Energies -2420.743131 Eh
Sum of electronic and thermal Energies -2420.720740 Eh
Sum of electronic and thermal Enthalpies -2420.719796 Eh
Sum of electronic and thermal Free Energies -2420.799224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1532 3.4212 0.1398 3.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9870 -153.7647 -142.9630 0.6563 -2.1705 -11.0288

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