GENERAL INFO

Title: 000004554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 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: -1782.19126763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2775 1.8982 0.4976 3.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2325 -124.2834 -108.9955 -6.4032 4.7346 1.8712

JOB |

Energies

Energy Value Units
SCF Done: -1782.19124683 Eh
Zero-point correction 0.212924 Eh
Thermal correction to Energy 0.230919 Eh
Thermal correction to Enthalpy 0.231863 Eh
Thermal correction to Gibbs Free Energy 0.163044 Eh
Sum of electronic and zero-point Energies -1781.978323 Eh
Sum of electronic and thermal Energies -1781.960328 Eh
Sum of electronic and thermal Enthalpies -1781.959384 Eh
Sum of electronic and thermal Free Energies -1782.028203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4358 -1.7159 0.4056 3.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2922 -124.0938 -108.1641 -7.9171 -3.3769 -1.1666

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