GENERAL INFO

Title: 000081224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1012.31938967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1595 -4.4158 1.7796 5.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4794 -105.4235 -108.6376 -0.6697 0.4261 4.6498

JOB |

Energies

Energy Value Units
SCF Done: -1012.31936834 Eh
Zero-point correction 0.207111 Eh
Thermal correction to Energy 0.221491 Eh
Thermal correction to Enthalpy 0.222435 Eh
Thermal correction to Gibbs Free Energy 0.163909 Eh
Sum of electronic and zero-point Energies -1012.112257 Eh
Sum of electronic and thermal Energies -1012.097878 Eh
Sum of electronic and thermal Enthalpies -1012.096934 Eh
Sum of electronic and thermal Free Energies -1012.155459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8264 -2.6059 3.5429 5.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1131 -100.0351 -111.3809 0.1412 -0.0121 -0.4421

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