GENERAL INFO

Title: 000070225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 Cl 1 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: -704.311389442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9804 2.4389 0.0264 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4751 -59.6340 -56.3976 0.5700 -0.0148 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -704.311401996 Eh
Zero-point correction 0.093096 Eh
Thermal correction to Energy 0.101725 Eh
Thermal correction to Enthalpy 0.102669 Eh
Thermal correction to Gibbs Free Energy 0.056365 Eh
Sum of electronic and zero-point Energies -704.218306 Eh
Sum of electronic and thermal Energies -704.209677 Eh
Sum of electronic and thermal Enthalpies -704.208733 Eh
Sum of electronic and thermal Free Energies -704.255037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7582 -2.5169 0.0107 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7558 -60.1177 -56.3981 -3.1910 -0.0009 -0.0222

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