GENERAL INFO

Title: 000030612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1014.71541398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 -1.5447 1.1475 1.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7109 -112.5031 -101.4704 10.3693 -3.1789 3.8666

JOB |

Energies

Energy Value Units
SCF Done: -1014.71543564 Eh
Zero-point correction 0.249639 Eh
Thermal correction to Energy 0.266440 Eh
Thermal correction to Enthalpy 0.267384 Eh
Thermal correction to Gibbs Free Energy 0.201685 Eh
Sum of electronic and zero-point Energies -1014.465796 Eh
Sum of electronic and thermal Energies -1014.448996 Eh
Sum of electronic and thermal Enthalpies -1014.448051 Eh
Sum of electronic and thermal Free Energies -1014.513751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5415 1.5370 1.0243 1.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9024 -106.1925 -100.8642 6.2782 2.0498 -1.5849

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