GENERAL INFO

Title: 000275891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Br2Cl
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: -1102.20793627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2947 -4.3098 -0.0223 4.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1654 -134.1183 -138.8486 0.1946 6.7447 3.7425

JOB |

Energies

Energy Value Units
SCF Done: -1102.20796846 Eh
Zero-point correction 0.218092 Eh
Thermal correction to Energy 0.234190 Eh
Thermal correction to Enthalpy 0.235135 Eh
Thermal correction to Gibbs Free Energy 0.172137 Eh
Sum of electronic and zero-point Energies -1101.989877 Eh
Sum of electronic and thermal Energies -1101.973778 Eh
Sum of electronic and thermal Enthalpies -1101.972834 Eh
Sum of electronic and thermal Free Energies -1102.035832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1775 4.2748 -0.7681 4.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8407 -127.2200 -135.0460 0.0118 -8.4518 -4.6994

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