GENERAL INFO

Title: 000153413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 2 Cl 3
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: -1794.97486643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6603 -0.1131 -1.9610 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5936 -147.9761 -120.6495 0.0944 -2.2939 0.8103

JOB |

Energies

Energy Value Units
SCF Done: -1794.97478225 Eh
Zero-point correction 0.202762 Eh
Thermal correction to Energy 0.222201 Eh
Thermal correction to Enthalpy 0.223145 Eh
Thermal correction to Gibbs Free Energy 0.149443 Eh
Sum of electronic and zero-point Energies -1794.772020 Eh
Sum of electronic and thermal Energies -1794.752581 Eh
Sum of electronic and thermal Enthalpies -1794.751637 Eh
Sum of electronic and thermal Free Energies -1794.825340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7135 0.0720 1.9445 2.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5267 -147.8025 -119.8521 1.6097 -1.3884 1.0756

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