GENERAL INFO

Title: 000030563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20764
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: -1014.71590528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 -0.7327 -3.1024 3.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8221 -110.1455 -103.2296 -10.6974 1.8042 -3.5017

JOB |

Energies

Energy Value Units
SCF Done: -1014.71596811 Eh
Zero-point correction 0.249670 Eh
Thermal correction to Energy 0.266433 Eh
Thermal correction to Enthalpy 0.267378 Eh
Thermal correction to Gibbs Free Energy 0.201835 Eh
Sum of electronic and zero-point Energies -1014.466298 Eh
Sum of electronic and thermal Energies -1014.449535 Eh
Sum of electronic and thermal Enthalpies -1014.448591 Eh
Sum of electronic and thermal Free Energies -1014.514134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4235 -0.3531 2.9885 3.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4342 -100.7525 -103.5180 6.1012 -2.0372 -2.5547

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