GENERAL INFO

Title: 000125612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 Cl 2 N 2 O 6
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: -1995.99788723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4667 -1.4296 0.6697 7.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7588 -170.4982 -161.8199 11.8174 -0.6997 -5.1298

JOB |

Energies

Energy Value Units
SCF Done: -1995.99787965 Eh
Zero-point correction 0.255347 Eh
Thermal correction to Energy 0.279780 Eh
Thermal correction to Enthalpy 0.280724 Eh
Thermal correction to Gibbs Free Energy 0.193694 Eh
Sum of electronic and zero-point Energies -1995.742533 Eh
Sum of electronic and thermal Energies -1995.718100 Eh
Sum of electronic and thermal Enthalpies -1995.717156 Eh
Sum of electronic and thermal Free Energies -1995.804185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1011 2.7400 0.5729 7.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6025 -165.9998 -166.4543 0.0990 -4.5530 -4.9933

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