GENERAL INFO

Title: 000029156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 1 Cl 2 N 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: -1529.35604314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2121 4.0881 -1.9052 5.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7652 -129.3031 -133.2733 10.8647 -2.1649 -11.7611

JOB |

Energies

Energy Value Units
SCF Done: -1529.35604501 Eh
Zero-point correction 0.257965 Eh
Thermal correction to Energy 0.277137 Eh
Thermal correction to Enthalpy 0.278081 Eh
Thermal correction to Gibbs Free Energy 0.205591 Eh
Sum of electronic and zero-point Energies -1529.098080 Eh
Sum of electronic and thermal Energies -1529.078908 Eh
Sum of electronic and thermal Enthalpies -1529.077964 Eh
Sum of electronic and thermal Free Energies -1529.150454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7097 4.6807 1.1867 5.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6818 -117.6811 -136.7056 -12.1067 -0.1331 12.5502

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