GENERAL INFO

Title: 000180005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Br 1 Cl 2
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: -1472.67841632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5594 -0.2047 -0.4853 1.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2614 -132.5546 -113.8764 4.2627 3.8089 -4.8903

JOB |

Energies

Energy Value Units
SCF Done: -1472.67843743 Eh
Zero-point correction 0.205199 Eh
Thermal correction to Energy 0.221051 Eh
Thermal correction to Enthalpy 0.221996 Eh
Thermal correction to Gibbs Free Energy 0.157641 Eh
Sum of electronic and zero-point Energies -1472.473238 Eh
Sum of electronic and thermal Energies -1472.457386 Eh
Sum of electronic and thermal Enthalpies -1472.456442 Eh
Sum of electronic and thermal Free Energies -1472.520796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5308 0.5329 0.2887 1.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1420 -132.9394 -113.1900 -3.7547 -4.7178 0.9361

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