GENERAL INFO

Title: 000181972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 Cl 3 O 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: -1856.12468501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5328 2.2785 0.9544 2.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7766 -124.9390 -122.7670 2.6881 19.7416 -2.1826

JOB |

Energies

Energy Value Units
SCF Done: -1856.12467270 Eh
Zero-point correction 0.194156 Eh
Thermal correction to Energy 0.212617 Eh
Thermal correction to Enthalpy 0.213561 Eh
Thermal correction to Gibbs Free Energy 0.143704 Eh
Sum of electronic and zero-point Energies -1855.930516 Eh
Sum of electronic and thermal Energies -1855.912055 Eh
Sum of electronic and thermal Enthalpies -1855.911111 Eh
Sum of electronic and thermal Free Energies -1855.980969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6412 2.1983 -1.0691 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6949 -124.3978 -112.4387 -2.7011 16.5424 3.5233

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